Crystal structure and Hirshfeld surface analysis of 2-amino-4-meth-oxy-6-methyl-pyrimidinium 2-hy-droxy-benzoate.
Identifieur interne : 000B44 ( PubMed/Curation ); précédent : 000B43; suivant : 000B45Crystal structure and Hirshfeld surface analysis of 2-amino-4-meth-oxy-6-methyl-pyrimidinium 2-hy-droxy-benzoate.
Auteurs : Muthaiah Jeevaraj [Inde] ; Palaniyappan Sivajeyanthi [Inde] ; Bellarmin Edison [Inde] ; Kaliyaperumal Thanigaimani [Inde] ; Kasthuri Balasubramani [Inde] ; Ibrahim Abdul Razak [Malaisie]Source :
- Acta crystallographica. Section E, Crystallographic communications [ 2056-9890 ] ; 2017.
Abstract
In the title mol-ecular salt, C6H10N3O+·C7H5O3-, the cation is protonated at the N atom lying between the amine and methyl substituents and the dihedral angle between the carboxyl group and its attached ring in the anion is 4.0 (2)°. The anion features an intra-molecular O-H⋯O hydrogen bond, which closes an S(6) ring. The cation and anion are linked by two N-H⋯O hydrogen bonds [R22(8) motif] to generate an ion pair in which the dihedral angle between the aromatic rings is 8.34 (9)°. Crystal symmetry relates two ion pairs bridged by further N-H⋯O hydrogen bonds into a tetra-meric DDAA array. The tetra-mers are linked by pairs of C-H⋯O hydrogen bonds to generate [100] chains. Hirshfeld surface and fingerprint plot analyses are presented.
DOI: 10.1107/S2056989017011252
PubMed: 28932461
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2-amino-4-meth-oxy-6-methyl-pyrimidinium 2-hy-droxy-benzoate.</title><author><name sortKey="Jeevaraj, Muthaiah" sort="Jeevaraj, Muthaiah" uniqKey="Jeevaraj M" first="Muthaiah" last="Jeevaraj">Muthaiah Jeevaraj</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu</wicri:regionArea></affiliation></author><author><name sortKey="Sivajeyanthi, Palaniyappan" sort="Sivajeyanthi, Palaniyappan" uniqKey="Sivajeyanthi P" first="Palaniyappan" last="Sivajeyanthi">Palaniyappan Sivajeyanthi</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu</wicri:regionArea></affiliation></author><author><name sortKey="Edison, Bellarmin" sort="Edison, Bellarmin" uniqKey="Edison B" first="Bellarmin" last="Edison">Bellarmin Edison</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu</wicri:regionArea></affiliation></author><author><name sortKey="Thanigaimani, Kaliyaperumal" sort="Thanigaimani, Kaliyaperumal" uniqKey="Thanigaimani K" first="Kaliyaperumal" last="Thanigaimani">Kaliyaperumal Thanigaimani</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Government Arts College, Tiruchirappalli 620 022, Tamil Nadu, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Chemistry, Government Arts College, Tiruchirappalli 620 022, Tamil Nadu</wicri:regionArea></affiliation></author><author><name sortKey="Balasubramani, Kasthuri" sort="Balasubramani, Kasthuri" uniqKey="Balasubramani K" first="Kasthuri" last="Balasubramani">Kasthuri Balasubramani</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.</nlm:affiliation><country xml:lang="fr">Inde</country><wicri:regionArea>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu</wicri:regionArea></affiliation></author><author><name sortKey="Razak, Ibrahim Abdul" sort="Razak, Ibrahim Abdul" uniqKey="Razak I" first="Ibrahim Abdul" last="Razak">Ibrahim Abdul Razak</name><affiliation wicri:level="1"><nlm:affiliation>School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.</nlm:affiliation><country xml:lang="fr">Malaisie</country><wicri:regionArea>School of Physics, Universiti Sains Malaysia, 11800 USM, Penang</wicri:regionArea></affiliation></author></analytic><series><title level="j">Acta crystallographica. Section E, Crystallographic communications</title><idno type="ISSN">2056-9890</idno><imprint><date when="2017" type="published">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">In the title mol-ecular salt, C<sub>6</sub>H<sub>10</sub>N<sub>3</sub>O<sup>+</sup>·C<sub>7</sub>H<sub>5</sub>O<sub>3</sub><sup>-</sup>, the cation is protonated at the N atom lying between the amine and methyl substituents and the dihedral angle between the carboxyl group and its attached ring in the anion is 4.0 (2)°. The anion features an intra-molecular O-H⋯O hydrogen bond, which closes an <i>S</i>(6) ring. The cation and anion are linked by two N-H⋯O hydrogen bonds [<i>R</i><sub>2</sub><sup>2</sup>(8) motif] to generate an ion pair in which the dihedral angle between the aromatic rings is 8.34 (9)°. Crystal symmetry relates two ion pairs bridged by further N-H⋯O hydrogen bonds into a tetra-meric <i>DDAA</i> array. The tetra-mers are linked by pairs of C-H⋯O hydrogen bonds to generate [100] chains. Hirshfeld surface and fingerprint plot analyses are presented.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">28932461</PMID><DateRevised><Year>2019</Year><Month>11</Month><Day>20</Day></DateRevised><Article PubModel="Electronic-eCollection"><Journal><ISSN IssnType="Print">2056-9890</ISSN><JournalIssue CitedMedium="Print"><Volume>73</Volume><Issue>Pt 9</Issue><PubDate><Year>2017</Year><Month>Sep</Month><Day>01</Day></PubDate></JournalIssue><Title>Acta crystallographica. Section E, Crystallographic communications</Title><ISOAbbreviation>Acta Crystallogr E Crystallogr Commun</ISOAbbreviation></Journal><ArticleTitle>Crystal structure and Hirshfeld surface analysis of 2-amino-4-meth-oxy-6-methyl-pyrimidinium 2-hy-droxy-benzoate.</ArticleTitle><Pagination><MedlinePgn>1305-1307</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1107/S2056989017011252</ELocationID><Abstract><AbstractText>In the title mol-ecular salt, C<sub>6</sub>H<sub>10</sub>N<sub>3</sub>O<sup>+</sup>·C<sub>7</sub>H<sub>5</sub>O<sub>3</sub><sup>-</sup>, the cation is protonated at the N atom lying between the amine and methyl substituents and the dihedral angle between the carboxyl group and its attached ring in the anion is 4.0 (2)°. The anion features an intra-molecular O-H⋯O hydrogen bond, which closes an <i>S</i>(6) ring. The cation and anion are linked by two N-H⋯O hydrogen bonds [<i>R</i><sub>2</sub><sup>2</sup>(8) motif] to generate an ion pair in which the dihedral angle between the aromatic rings is 8.34 (9)°. Crystal symmetry relates two ion pairs bridged by further N-H⋯O hydrogen bonds into a tetra-meric <i>DDAA</i> array. The tetra-mers are linked by pairs of C-H⋯O hydrogen bonds to generate [100] chains. Hirshfeld surface and fingerprint plot analyses are presented.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Jeevaraj</LastName><ForeName>Muthaiah</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Sivajeyanthi</LastName><ForeName>Palaniyappan</ForeName><Initials>P</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Edison</LastName><ForeName>Bellarmin</ForeName><Initials>B</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Thanigaimani</LastName><ForeName>Kaliyaperumal</ForeName><Initials>K</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Government Arts College, Tiruchirappalli 620 022, Tamil Nadu, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Balasubramani</LastName><ForeName>Kasthuri</ForeName><Initials>K</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Razak</LastName><ForeName>Ibrahim Abdul</ForeName><Initials>IA</Initials><AffiliationInfo><Affiliation>School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2017</Year><Month>08</Month><Day>08</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>Acta Crystallogr E Crystallogr Commun</MedlineTA><NlmUniqueID>101648987</NlmUniqueID></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">Hirshfeld surface analysis</Keyword><Keyword MajorTopicYN="N">crystal structure</Keyword><Keyword MajorTopicYN="N">hydrogen bonding</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2017</Year><Month>07</Month><Day>17</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2017</Year><Month>07</Month><Day>31</Day></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2017</Year><Month>9</Month><Day>22</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2017</Year><Month>9</Month><Day>22</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2017</Year><Month>9</Month><Day>22</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>epublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">28932461</ArticleId><ArticleId IdType="doi">10.1107/S2056989017011252</ArticleId><ArticleId IdType="pii">hb7693</ArticleId><ArticleId IdType="pmc">PMC5588567</ArticleId></ArticleIdList><ReferenceList><Reference><Citation>Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55</Citation><ArticleIdList><ArticleId IdType="pubmed">19171970</ArticleId></ArticleIdList></Reference><Reference><Citation>Acta Crystallogr C. 2003 Jan;59(Pt 1):o9-13</Citation><ArticleIdList><ArticleId IdType="pubmed">12506224</ArticleId></ArticleIdList></Reference><Reference><Citation>Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Apr;72(Pt 2):171-9</Citation><ArticleIdList><ArticleId IdType="pubmed">27048719</ArticleId></ArticleIdList></Reference><Reference><Citation>Chem Commun (Camb). 2007 Oct 7;(37):3814-6</Citation><ArticleIdList><ArticleId IdType="pubmed">18217656</ArticleId></ArticleIdList></Reference><Reference><Citation>Acta Crystallogr Sect E Struct Rep Online. 2010 Apr 28;66(Pt 5):o1189-90</Citation><ArticleIdList><ArticleId IdType="pubmed">21579227</ArticleId></ArticleIdList></Reference><Reference><Citation>Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22</Citation><ArticleIdList><ArticleId IdType="pubmed">18156677</ArticleId></ArticleIdList></Reference></ReferenceList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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