Crystal structure of 6-chloro-5-isopropylpyrimidine- 2,4(1H,3H)-dione
In the molecule of the title compound, C7H9ClN2O2, the conformation is determined by intramolecular C—H� � �O and C—H� � �Cl hydrogen bonds, which generate S(6) and S(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of �70.8 (3) and 56.0 (3)�...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2014
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| Subjects: | |
| Online Access: | http://eprints.usm.my/38589/ http://eprints.usm.my/38589/1/Crystal_structure_of_6-chloro-5-iso.pdf |
| _version_ | 1848878512177414144 |
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| author | Haress, Nadia G. Ghabbour, Hazem A. El-Emam, Ali A. C. S., Chidan Kumar Fun, Hoong Kun |
| author_facet | Haress, Nadia G. Ghabbour, Hazem A. El-Emam, Ali A. C. S., Chidan Kumar Fun, Hoong Kun |
| author_sort | Haress, Nadia G. |
| building | USM Institutional Repository |
| collection | Online Access |
| description | In the molecule of the title compound, C7H9ClN2O2, the
conformation is determined by intramolecular C—H� � �O and
C—H� � �Cl hydrogen bonds, which generate S(6) and S(5) ring
motifs. The isopropyl group is almost perpendicular to the
pyrimidine ring with torsion angles of �70.8 (3) and 56.0 (3)�.
In the crystal, two inversion-related molecules are linked via a
pair of N—H� � �O hydrogen bonds into R2
2(8) dimers; these
dimers are connected into chains extending along the bc plane
via an additional N—H� � �O hydrogen bond and weaker C—
H� � �O hydrogen bonds. The crystal structure is further
stabilized by a weak �–� interaction [3.6465 (10) A ° ] between
adjacent pyrimidine-dione rings arranged in a head-to-tail
fashion, producing a three-dimensional network. |
| first_indexed | 2025-11-15T17:32:31Z |
| format | Article |
| id | usm-38589 |
| institution | Universiti Sains Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T17:32:31Z |
| publishDate | 2014 |
| publisher | International Union of Crystallography |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | usm-385892018-01-29T02:05:07Z http://eprints.usm.my/38589/ Crystal structure of 6-chloro-5-isopropylpyrimidine- 2,4(1H,3H)-dione Haress, Nadia G. Ghabbour, Hazem A. El-Emam, Ali A. C. S., Chidan Kumar Fun, Hoong Kun QC1-999 Physics In the molecule of the title compound, C7H9ClN2O2, the conformation is determined by intramolecular C—H� � �O and C—H� � �Cl hydrogen bonds, which generate S(6) and S(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of �70.8 (3) and 56.0 (3)�. In the crystal, two inversion-related molecules are linked via a pair of N—H� � �O hydrogen bonds into R2 2(8) dimers; these dimers are connected into chains extending along the bc plane via an additional N—H� � �O hydrogen bond and weaker C— H� � �O hydrogen bonds. The crystal structure is further stabilized by a weak �–� interaction [3.6465 (10) A ° ] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network. International Union of Crystallography 2014 Article PeerReviewed application/pdf en http://eprints.usm.my/38589/1/Crystal_structure_of_6-chloro-5-iso.pdf Haress, Nadia G. and Ghabbour, Hazem A. and El-Emam, Ali A. and C. S., Chidan Kumar and Fun, Hoong Kun (2014) Crystal structure of 6-chloro-5-isopropylpyrimidine- 2,4(1H,3H)-dione. Acta Crystallographica Section E: Structure Reports Online, 70. pp. 1144-1145. ISSN 1600-5368 https://doi.org/10.1107/S1600536814021382 |
| spellingShingle | QC1-999 Physics Haress, Nadia G. Ghabbour, Hazem A. El-Emam, Ali A. C. S., Chidan Kumar Fun, Hoong Kun Crystal structure of 6-chloro-5-isopropylpyrimidine- 2,4(1H,3H)-dione |
| title | Crystal structure of 6-chloro-5-isopropylpyrimidine-
2,4(1H,3H)-dione |
| title_full | Crystal structure of 6-chloro-5-isopropylpyrimidine-
2,4(1H,3H)-dione |
| title_fullStr | Crystal structure of 6-chloro-5-isopropylpyrimidine-
2,4(1H,3H)-dione |
| title_full_unstemmed | Crystal structure of 6-chloro-5-isopropylpyrimidine-
2,4(1H,3H)-dione |
| title_short | Crystal structure of 6-chloro-5-isopropylpyrimidine-
2,4(1H,3H)-dione |
| title_sort | crystal structure of 6-chloro-5-isopropylpyrimidine-
2,4(1h,3h)-dione |
| topic | QC1-999 Physics |
| url | http://eprints.usm.my/38589/ http://eprints.usm.my/38589/ http://eprints.usm.my/38589/1/Crystal_structure_of_6-chloro-5-iso.pdf |