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Information card for entry 2229337
Preview
| Coordinates | 2229337.cif |
|---|---|
| Structure factors | 2229337.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-{[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,5-dimethyl- 1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione |
|---|---|
| Formula | C21 H20 Cl N3 O3 |
| Calculated formula | C21 H20 Cl N3 O3 |
| SMILES | Clc1ccc(C2=NOC(CC3C(=O)N(c4ccccc4N(C3=O)C)C)C2)cc1 |
| Title of publication | 3-{[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,5-dimethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione |
| Authors of publication | Dardouri, Rachida; Rodi, Youssef Kandri; Ladeira, Sonia; Essassi, El Mokhtar; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o720 |
| a | 8.1821 ± 0.0001 Å |
| b | 9.0741 ± 0.0001 Å |
| c | 13.3792 ± 0.0002 Å |
| α | 79.748 ± 0.001° |
| β | 80.142 ± 0.001° |
| γ | 85.91 ± 0.001° |
| Cell volume | 962.19 ± 0.02 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1796 |
| Weighted residual factors for all reflections included in the refinement | 0.1842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181214 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229337.cif 2229337.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229337.cif 2229337.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229337.cif 2229337.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229337.cif 2229337.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229337.cif 2229337.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229337.cif 2229337.hkl |
| 17382 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229337 via cif-deposit CGI script. |
2229337.cif |
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