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Information card for entry 1556767
Preview
| Coordinates | 1556767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H9 N O6 |
|---|---|
| Calculated formula | C11 H9 N O6 |
| SMILES | O=C1NC(=O)C=C1.Oc1cc(c(cc1)C(=O)O)O |
| Title of publication | Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics. |
| Authors of publication | Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N. |
| Journal of publication | IUCrJ |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | Pt 3 |
| Pages of publication | 341 - 351 |
| a | 12.5506 ± 0.0004 Å |
| b | 6.6807 ± 0.0002 Å |
| c | 26.1586 ± 0.0008 Å |
| α | 90° |
| β | 98.815 ± 0.003° |
| γ | 90° |
| Cell volume | 2167.41 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1334 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246055 (current) | 2019-12-26 | cif/ Adding structures of 1556760, 1556761, 1556762, 1556763, 1556764, 1556765, 1556766, 1556767, 1556768, 1556769, 1556770 via cif-deposit CGI script. |
1556767.cif |
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Users of the data should acknowledge the original authors of the
structural data.