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Information card for entry 1545541
Preview
| Coordinates | 1545541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ACEMETACINVLM |
|---|---|
| Formula | C26 H27 Cl N2 O7 |
| Calculated formula | C26 H27 Cl N2 O7 |
| SMILES | Clc1ccc(cc1)C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OCC(=O)O)C.N1CCCCC1=O |
| Title of publication | Acemetacin cocrystal structures by powder X-ray diffraction |
| Authors of publication | Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini |
| Journal of publication | IUCrJ |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 3 |
| a | 11.7638 ± 0.0012 Å |
| b | 20.5548 ± 0.0019 Å |
| c | 5.1627 ± 0.0009 Å |
| α | 89.543 ± 0.014° |
| β | 93.3 ± 0.016° |
| γ | 96.276 ± 0.017° |
| Cell volume | 1238.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor R(I) for significantly intense reflections | 0.0555 |
| Goodness-of-fit parameter for all reflections | 1.549 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54059 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194124 (current) | 2017-03-09 | cif/ Adding structures of 1545537, 1545538, 1545539, 1545540, 1545541 via cif-deposit CGI script. |
1545541.cif |
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Users of the data should acknowledge the original authors of the
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