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Information card for entry 4505840
Preview
| Coordinates | 4505840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-N-(2-Chlorobenzoyl)-?-methylbenzylamine/(S)-N-(2-Bromobenzoyl)-?-methylbenzylamine, 3 |
|---|---|
| Formula | C30 H28 Br Cl N2 O2 |
| Calculated formula | C30 H28 Br Cl N2 O2 |
| SMILES | Clc1c(cccc1)C(=O)N[C@H](C)c1ccccc1.Brc1c(cccc1)C(=O)N[C@@H](C)c1ccccc1 |
| Title of publication | Structural Studies of Enantiomers, Racemates, and Quasiracemates. N-(2-Chlorobenzoyl)methylbenzylamine and N-(2-Bromobenzoyl)methylbenzylamine |
| Authors of publication | Fomulu, Shella L.; Hendi, Mukta S.; Davis, Raymond E.; Wheeler, Kraig A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 645 |
| a | 8.779 ± 0.0008 Å |
| b | 17.6991 ± 0.0018 Å |
| c | 9.4652 ± 0.0009 Å |
| α | 90° |
| β | 108.391 ± 0.008° |
| γ | 90° |
| Cell volume | 1395.6 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505840.cif |
| 179594 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/58. |
4505840.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505840.cif |
| 53950 | 2012-04-20 | cif/ Adding structures of 4505835, 4505836, 4505837, 4505838, 4505839, 4505840 via cif-deposit CGI script. |
4505840.cif |
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Users of the data should acknowledge the original authors of the
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