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Information card for entry 4513335
Preview
| Coordinates | 4513335.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 N9 O7 |
|---|---|
| Calculated formula | C21 H23 N9 O7 |
| SMILES | c1(c(cc(cc1)N)O)C(=O)O.CN1C(=O)N(C)c2c(C1=O)[nH]cn2.CN1C(=O)N(C)c2c(C1=O)[nH]cn2 |
| Title of publication | X-ray and NMR Crystallography Studies of Novel Theophylline Cocrystals Prepared by Liquid Assisted Grinding |
| Authors of publication | Fernandes, José A.; Sardo, Mariana; Mafra, Luís; Choquesillo-Lazarte, Duane; Masciocchi, Norberto |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 3674 |
| a | 10.4505 ± 0.0005 Å |
| b | 12.4248 ± 0.0005 Å |
| c | 17.995 ± 0.0008 Å |
| α | 90° |
| β | 99.758 ± 0.003° |
| γ | 90° |
| Cell volume | 2302.76 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4513335.cif |
| 154554 | 2015-09-05 | cif/ Updating files of 4513334, 4513335 Original log message: Adding full bibliography for 4513334--4513335.cif. |
4513335.cif |
| 139759 | 2015-06-30 | cif/ Adding structures of 4513335 via cif-deposit CGI script. |
4513335.cif |
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