Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate
The title hydrate, C13H14N2O4·H2O, crystallizes with two formula units in the asymmetric unit (Z′ = 2). The dihedral angles between the planes of the tetrahydropyrimidine ring and the 4-hydroxyphenyl ring and ester group are 86.78 (4) and 6.81 (6)°, respectively, for one molecule and 89.35 (4) and 3...
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International Union of Crystallography
2016-09-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989016013359 |
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doaj-87709eb57def48ad8ee51afbde9f26a32020-11-24T23:43:59ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902016-09-017291335133810.1107/S2056989016013359hb7604Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrateKeshab M. Bairagi0Katharigatta N. Venugopala1Pradip Kumar Mondal2Bharti Odhav3Susanta K. Nayak4Department of Chemistry, Visvesvaraya National Institute of Technology, Nagpur, 440010, Maharashtra, IndiaDepartment of Biotechnology and Food Technology, Durban University of Technology, Durban 4001, South AfricaDepartment of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhauri, Bhopal 462023, IndiaDepartment of Biotechnology and Food Technology, Durban University of Technology, Durban 4001, South AfricaDepartment of Chemistry, Visvesvaraya National Institute of Technology, Nagpur, 440010, Maharashtra, IndiaThe title hydrate, C13H14N2O4·H2O, crystallizes with two formula units in the asymmetric unit (Z′ = 2). The dihedral angles between the planes of the tetrahydropyrimidine ring and the 4-hydroxyphenyl ring and ester group are 86.78 (4) and 6.81 (6)°, respectively, for one molecule and 89.35 (4) and 3.02 (4)° for the other. In the crystal, the organic molecules form a dimer, linked by a pair of N—H...O hydrogen bonds. The hydroxy groups of the organic molecules donate O—H...O hydrogen bonds to water molecules. Further, the hydroxy group accepts N—H...O hydrogen bonds from amides whereas the water molecules donate O—H...O hydrogen bonds to the both the amide and ester carbonyl groups. Other weak interactions, including C—H...O, C—H...π and π–π, further consolidate the packing, generating a three-dimensional network.http://scripts.iucr.org/cgi-bin/paper?S2056989016013359crystal structureDHPM derivativemonohydrateZ′ = 2hydrogen bonding |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Keshab M. Bairagi Katharigatta N. Venugopala Pradip Kumar Mondal Bharti Odhav Susanta K. Nayak |
| spellingShingle |
Keshab M. Bairagi Katharigatta N. Venugopala Pradip Kumar Mondal Bharti Odhav Susanta K. Nayak Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate Acta Crystallographica Section E: Crystallographic Communications crystal structure DHPM derivative monohydrate Z′ = 2 hydrogen bonding |
| author_facet |
Keshab M. Bairagi Katharigatta N. Venugopala Pradip Kumar Mondal Bharti Odhav Susanta K. Nayak |
| author_sort |
Keshab M. Bairagi |
| title |
Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
| title_short |
Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
| title_full |
Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
| title_fullStr |
Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
| title_full_unstemmed |
Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
| title_sort |
crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
| publisher |
International Union of Crystallography |
| series |
Acta Crystallographica Section E: Crystallographic Communications |
| issn |
2056-9890 |
| publishDate |
2016-09-01 |
| description |
The title hydrate, C13H14N2O4·H2O, crystallizes with two formula units in the asymmetric unit (Z′ = 2). The dihedral angles between the planes of the tetrahydropyrimidine ring and the 4-hydroxyphenyl ring and ester group are 86.78 (4) and 6.81 (6)°, respectively, for one molecule and 89.35 (4) and 3.02 (4)° for the other. In the crystal, the organic molecules form a dimer, linked by a pair of N—H...O hydrogen bonds. The hydroxy groups of the organic molecules donate O—H...O hydrogen bonds to water molecules. Further, the hydroxy group accepts N—H...O hydrogen bonds from amides whereas the water molecules donate O—H...O hydrogen bonds to the both the amide and ester carbonyl groups. Other weak interactions, including C—H...O, C—H...π and π–π, further consolidate the packing, generating a three-dimensional network. |
| topic |
crystal structure DHPM derivative monohydrate Z′ = 2 hydrogen bonding |
| url |
http://scripts.iucr.org/cgi-bin/paper?S2056989016013359 |
| work_keys_str_mv |
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1725500574963597312 |