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Information card for entry 7221952
Preview
| Coordinates | 7221952.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N3 O3 S |
|---|---|
| Calculated formula | C20 H23 N3 O3 S |
| SMILES | S=C(NNC(=O)COc1cc(ccc1C)C(C)C)NC(=O)c1ccccc1 |
| Title of publication | Partial rotation of the isopropyl group in the solid state: single-crystal-to-single-crystal phase transformation in a carvacrol derivative |
| Authors of publication | Pete, Umesh D.; Dikundwar, Amol G.; Sharma, Vaishali M.; Gejji, Shridhar P.; Bendre, Ratnamala S.; Guru Row, Tayur N. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 39 |
| Pages of publication | 7482 |
| a | 8.1589 ± 0.001 Å |
| b | 15.3909 ± 0.0013 Å |
| c | 16.8655 ± 0.0018 Å |
| α | 67.525 ± 0.009° |
| β | 78.145 ± 0.01° |
| γ | 89.508 ± 0.009° |
| Cell volume | 1909.5 ± 0.4 Å3 |
| Cell temperature | 110 ± 1 K |
| Ambient diffraction temperature | 110 ± 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 | 0.1232 |
| Residual factor for significantly intense reflections | 0.0997 |
| Weighted residual factors for significantly intense reflections | 0.2765 |
| Weighted residual factors for all reflections included in the refinement | 0.2935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221952.cif |
| 171021 | 2015-12-09 | cif/ Updating files of 7221949, 7221950, 7221951, 7221952 Original log message: Adding full bibliography for 7221949--7221952.cif. |
7221952.cif |
| 153861 | 2015-09-01 | cif/ Adding structures of 7221949, 7221950, 7221951, 7221952 via cif-deposit CGI script. |
7221952.cif |
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Users of the data should acknowledge the original authors of the
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