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Information card for entry 2243217
Preview
Coordinates | 2243217.cif |
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Structure factors | 2243217.hkl |
Original paper (by DOI) | HTML |
Chemical name | 4-{[(Anthracen-9-yl)methyl]amino}benzoic acid |
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Formula | C22 H17 N O2 |
Calculated formula | C22 H17 N O2 |
SMILES | OC(=O)c1ccc(NCc2c3ccccc3cc3ccccc23)cc1 |
Title of publication | Crystal structure and Hirshfeld surface analysis of 4-{[(anthracen-9-yl)methyl]amino}benzoic acid |
Authors of publication | Ahmed, Adeeba; Faizi, Md. Serajul Haque; Ahmad, Aiman; Ahmad, Musheer; Fritsky, Igor O. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 1 |
Pages of publication | 62 - 65 |
a | 14.985 ± 0.002 Å |
b | 6.0116 ± 0.0009 Å |
c | 19.106 ± 0.003 Å |
α | 90° |
β | 106.796 ± 0.005° |
γ | 90° |
Cell volume | 1647.7 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0865 |
Residual factor for significantly intense reflections | 0.0482 |
Weighted residual factors for significantly intense reflections | 0.1069 |
Weighted residual factors for all reflections included in the refinement | 0.1407 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1227 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
245309 (current) | 2019-12-18 | cif/ hkl/ Adding structures of 2243217 via cif-deposit CGI script. |
2243217.cif 2243217.hkl |
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