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Information card for entry 4513446
Preview
| Coordinates | 4513446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H33 N3 O6 S |
|---|---|
| Calculated formula | C31 H33 N3 O6 S |
| SMILES | S(=O)(=O)(NC(=O)c1cc(OC)c(cc1)Cc1cn(c2c1cc(NC(=O)OC1CCCC1)cc2)C)c1c(C)cccc1 |
| Title of publication | Two New Polymorphic Cocrystals of Zafirlukast: Preparation, Crystal Structure, and Stability Relations |
| Authors of publication | Llinas, Antonio; Barbas, Rafael; Font-Bardia, Mercè; Quayle, Michael J.; Velaga, Sitaram; Prohens, Rafel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 4162 |
| a | 9.578 ± 0.009 Å |
| b | 14.436 ± 0.01 Å |
| c | 22.027 ± 0.015 Å |
| α | 90° |
| β | 102.557 ± 0.014° |
| γ | 90° |
| Cell volume | 2973 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1672 |
| Weighted residual factors for all reflections included in the refinement | 0.1744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| 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. |
4513446.cif |
| 154558 | 2015-09-05 | cif/ Updating files of 4513446, 4513447, 4513448, 4513449 Original log message: Adding full bibliography for 4513446--4513449.cif. |
4513446.cif |
| 152564 | 2015-07-27 | cif/ Adding structures of 4513446 via cif-deposit CGI script. |
4513446.cif |
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