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Information card for entry 7214656
Preview
| Coordinates | 7214656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 Cl N2 O2 S |
|---|---|
| Calculated formula | C18 H15 Cl N2 O2 S |
| SMILES | c1c(cc(c(c2cnc(cc2)C)n1)c1ccc(cc1)S(=O)(=O)C)Cl |
| Title of publication | Polymorphs and hydrates of Etoricoxib, a selective COX-2 inhibitor |
| Authors of publication | Grobelny, Pawel; Mukherjee, Arijit; Desiraju, Gautam R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 5785 |
| a | 8.052 ± 0.0016 Å |
| b | 10.412 ± 0.002 Å |
| c | 10.455 ± 0.002 Å |
| α | 85.62 ± 0.03° |
| β | 83.17 ± 0.03° |
| γ | 80.56 ± 0.03° |
| Cell volume | 857.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214656.cif |
| 180477 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46. |
7214656.cif |
| 110938 | 2014-04-20 | cif/ Adding structures of 7214655, 7214656, 7214657, 7214658 via cif-deposit CGI script. |
7214656.cif |
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Users of the data should acknowledge the original authors of the
structural data.