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Information card for entry 4510933
Preview
| Coordinates | 4510933.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H13 N O2 |
|---|---|
| Calculated formula | C14 H13 N O2 |
| SMILES | C(c1ccccc1NC(=O)c1ccccc1)O |
| Title of publication | Polymorphs ofN-[2-(Hydroxymethyl)phenyl]benzamide: Structural Characterization and Analysis of Molecule···Molecule Interactions by Means of Atom−Atom Potentials and DFT |
| Authors of publication | Zipp, Caitlin F.; Fernandes, Manuel. A.; Marques, Helder M.; Michael, Joseph P.; Perry, Christopher B. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 1431 |
| a | 5.1936 ± 0.0006 Å |
| b | 13.2328 ± 0.0014 Å |
| c | 17.0316 ± 0.0017 Å |
| α | 90° |
| β | 90.125 ± 0.004° |
| γ | 90° |
| Cell volume | 1170.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1067 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
4510933.cif |
| 179656 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09. |
4510933.cif |
| 114210 | 2014-05-22 | cif/ Adding structures of 4510933 via cif-deposit CGI script. |
4510933.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.