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Information card for entry 8102216
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| Coordinates | 8102216.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 2-((2-benzoyl-4-chlorophenyl)diazenyl)-3-oxo-N-phenylbutanamide |
|---|---|
| Formula | C23 H18 Cl N3 O3 |
| Calculated formula | C23 H18 Cl N3 O3 |
| SMILES | c1ccccc1C(=O)c1cc(ccc1N/N=C(C(=O)C)\C(=O)Nc1ccccc1)Cl |
| Title of publication | Crystal structure of 2-((2-benzoyl-4-chlorophenyl)diazenyl)-3-oxo-N-phenylbutanamide, C23H18ClN3O3 |
| Authors of publication | Zaker Bahreini; Hamid R. Khavasi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 1 |
| Pages of publication | 43 |
| a | 7.4001 ± 0.0004 Å |
| b | 12.611 ± 0.0008 Å |
| c | 21.6547 ± 0.0012 Å |
| α | 90° |
| β | 95.595 ± 0.004° |
| γ | 90° |
| Cell volume | 2011.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0748 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.1764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102216.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102216.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102216.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102216.cif |
| 12955 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102216 via cif-deposit CGI script. |
8102216.cif |
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Users of the data should acknowledge the original authors of the
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