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Information card for entry 8102408
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| Coordinates | 8102408.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | 4-methyl-2a-phenyl-5-benzoyl- 2,2-dichloro-2a,3,4,5-tetrahydro-azeto[1,2-a][1,5] benzodiazepin-1(2H)-one |
|---|---|
| Formula | C25 H20 Cl2 N2 O2 |
| Calculated formula | C25 H20 Cl2 N2 O2 |
| SMILES | c1(ccccc1)C(=O)N1c2ccccc2N2C(=O)C([C@]2(C[C@H]1C)c1ccccc1)(Cl)Cl.c1(ccccc1)C(=O)N1c2ccccc2N2C(=O)C([C@@]2(C[C@@H]1C)c1ccccc1)(Cl)Cl |
| Title of publication | Crystal structure of 4-methyl-2a-phenyl-5-benzoyl-2,2-dichloro-2a,3,4,5-tetrahydroazeto[1,2-a][1,5]benzodiazepin-1(2H)-one, C25H20Cl2N2O2 |
| Authors of publication | Wen-Lin Xie; Chuang-Ping Xiao; Xue-Feng Li; Ming-Hua Qiu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 2 |
| Pages of publication | 199 |
| a | 15.2232 ± 0.0004 Å |
| b | 8.6219 ± 0.0002 Å |
| c | 17.6397 ± 0.0004 Å |
| α | 90° |
| β | 110.754 ± 0.001° |
| γ | 90° |
| Cell volume | 2165.03 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0725 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1651 |
| Weighted residual factors for all reflections included in the refinement | 0.1995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 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. |
8102408.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. |
8102408.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102408.cif |
| 13147 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102408 via cif-deposit CGI script. |
8102408.cif |
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