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Information card for entry 7241372
Preview
| Coordinates | 7241372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H11 N3 O S |
|---|---|
| Calculated formula | C13 H11 N3 O S |
| Title of publication | Quantitative analysis of hydrogen and chalcogen bonds in two pyrimidine-5-carbonitrile derivatives, potential DHFR inhibitors: an integrated crystallographic and theoretical study |
| Authors of publication | Al-Wahaibi, Lamya H.; Chakraborty, Kushumita; Al-Shaalan, Nora H.; Syed Majeed, Mohamed Yehya Annavi; Blacque, Olivier; Al-Mutairi, Aamal A.; El-Emam, Ali A.; Percino, M. Judith; Thamotharan, Subbiah |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 60 |
| Pages of publication | 36806 - 36817 |
| a | 4.6908 ± 0.0002 Å |
| b | 9.2376 ± 0.0003 Å |
| c | 14.6613 ± 0.0003 Å |
| α | 94.308 ± 0.002° |
| β | 93.766 ± 0.002° |
| γ | 100.924 ± 0.003° |
| Cell volume | 619.95 ± 0.04 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258222 (current) | 2020-10-07 | cif/ Adding structures of 7241371, 7241372 via cif-deposit CGI script. |
7241372.cif |
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Users of the data should acknowledge the original authors of the
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