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Information card for entry 4505829
Preview
| Coordinates | 4505829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 O2 |
|---|---|
| Calculated formula | C15 H16 O2 |
| SMILES | O(c1cc2c(cc(cc2)CCC(=O)C)cc1)C |
| Title of publication | Polymorphism of Nabumetone |
| Authors of publication | Price, Christopher P.; Grzesiak, Adam L.; Lang, Meidong; Matzger, Adam J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 501 |
| a | 21.868 ± 0.015 Å |
| b | 5.33 ± 0.004 Å |
| c | 22.228 ± 0.015 Å |
| α | 90° |
| β | 111.934 ± 0.012° |
| γ | 90° |
| Cell volume | 2403 ± 3 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 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 all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4505829.cif |
| 179594 | 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 4/50/58. |
4505829.cif |
| 171445 | 2015-12-11 | cif/4/50/ (antanas@echidna.ibt.lt) Creating _publ_contact_author_name and _publ_contact_author_address data items from_chemical_name_systematic tag erroneous value in entry 4505829. |
4505829.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505829.cif |
| 53948 | 2012-04-20 | cif/ Adding structures of 4505829, 4505830 via cif-deposit CGI script. |
4505829.cif |
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Users of the data should acknowledge the original authors of the
structural data.