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Information card for entry 4505791
Preview
| Coordinates | 4505791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Nabumatone Form I |
|---|---|
| Formula | C15 H16 O2 |
| Calculated formula | C15 H16 O2 |
| Title of publication | Polymorph Generation in Capillary Spaces: The Preparation and Structural Analysis of a Metastable Polymorph of Nabumetone |
| Authors of publication | Chyall, Leonard J.; Tower, Jeanette M.; Coates, David A.; Houston, Travis L.; Childs, Scott L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 505 |
| a | 21.8603 ± 0.0005 Å |
| b | 5.3335 ± 0.0001 Å |
| c | 22.2337 ± 0.0006 Å |
| α | 90° |
| β | 111.929 ± 0.0011° |
| γ | 90° |
| Cell volume | 2404.72 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MO-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505791.cif |
| 179593 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57. |
4505791.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505791.cif |
| 53922 | 2012-04-20 | cif/ Adding structures of 4505791, 4505792 via cif-deposit CGI script. |
4505791.cif |
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Users of the data should acknowledge the original authors of the
structural data.