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Information card for entry 4511959
Preview
| Coordinates | 4511959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Acedapsone |
|---|---|
| Formula | C16 H16 N2 O4 S |
| Calculated formula | C16 H16 N2 O4 S |
| SMILES | S(=O)(=O)(c1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1 |
| Title of publication | Pentamorphs of Acedapsone |
| Authors of publication | Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 5260 |
| a | 24.519 ± 0.003 Å |
| b | 8.0444 ± 0.0007 Å |
| c | 16.2501 ± 0.0015 Å |
| α | 90° |
| β | 105.767 ± 0.002° |
| γ | 90° |
| Cell volume | 3084.6 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511959.cif |
| 179666 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19. |
4511959.cif |
| 124634 | 2014-10-06 | cif/ Updating files of 4511958, 4511959 Original log message: Adding full bibliography for 4511958--4511959.cif. |
4511959.cif |
| 123703 | 2014-09-11 | cif/ Adding structures of 4511959 via cif-deposit CGI script. |
4511959.cif |
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