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Information card for entry 2242751
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| Coordinates | 2242751.cif |
|---|---|
| Structure factors | 2242751.hkl |
| Original IUCr paper | HTML |
| Common name | HMBA |
|---|---|
| Chemical name | 4-[(3-Methoxy-2-oxidobenzylidene)azaniumyl]benzoic acid methanol monosolvate |
| Formula | C16 H17 N O5 |
| Calculated formula | C16 H17 N O5 |
| SMILES | C(=O)(c1ccc(cc1)N/C=C1\C(C(=CC=C1)OC)=O)O.CO |
| Title of publication | Crystal structure of 4-[(3-methoxy-2-oxidobenzylidene)azaniumyl]benzoic acid methanol monosolvate |
| Authors of publication | Kamaal, Saima; Faizi, Md. Serajul Haque; Ali, Akram; Ahmad, Musheer; Iskenderov, Turganbay |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1847 - 1850 |
| a | 4.6993 ± 0.0005 Å |
| b | 10.038 ± 0.001 Å |
| c | 30.155 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1422.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212137 (current) | 2018-11-23 | cif/ hkl/ Adding structures of 2242751 via cif-deposit CGI script. |
2242751.cif 2242751.hkl |
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Users of the data should acknowledge the original authors of the
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