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Information card for entry 7234392
Preview
| Coordinates | 7234392.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H8 N2 O2 |
|---|---|
| Calculated formula | C10 H8 N2 O2 |
| Title of publication | Hydrogen bonding vs stacking interaction in the crystals of the simplest coumarin derivatives: study from the energetic viewpoint |
| Authors of publication | Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy Mykolayovich; Trostianko , Pavlo V.; Geleverya, Anna O.; Bunyatyan, Natalya D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| a | 4.726 ± 0.0009 Å |
| b | 14.633 ± 0.003 Å |
| c | 12.5056 ± 0.0017 Å |
| α | 90° |
| β | 93.97 ± 0.014° |
| γ | 90° |
| Cell volume | 862.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2195 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.2096 |
| Weighted residual factors for all reflections included in the refinement | 0.2744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.874 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234392.cif |
| 219101 | 2019-10-05 | cif/ Adding structures of 7234391, 7234392, 7234393, 7234394 via cif-deposit CGI script. |
7234392.cif |
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Users of the data should acknowledge the original authors of the
structural data.