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Information card for entry 1551710
Preview
| Coordinates | 1551710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H11 Cl O2 |
|---|---|
| Calculated formula | C15 H11 Cl O2 |
| SMILES | Clc1cc(/C=C(/C(=O)O)c2ccccc2)ccc1 |
| Title of publication | Multiple Molecules in the Crystallographic Asymmetric Unit of (Z)-3-(3-Chlorophenyl)-2-phenyl acrylic acid |
| Authors of publication | GUPTA, Vivek K.; KAPOOR, Kamini; KUMAR, Sunil; DHAR, Kanahya Lal |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2012 |
| Journal volume | 28 |
| Pages of publication | 9 |
| a | 18.7975 ± 0.0012 Å |
| b | 15.3248 ± 0.0009 Å |
| c | 24.378 ± 0.002 Å |
| α | 90° |
| β | 108.058 ± 0.008° |
| γ | 90° |
| Cell volume | 6676.6 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1733 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.1881 |
| Weighted residual factors for all reflections included in the refinement | 0.2387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551710.cif |
| 216322 | 2019-06-20 | cif/ Adding structures of 1551710 via cif-deposit CGI script. |
1551710.cif |
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Users of the data should acknowledge the original authors of the
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