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Information card for entry 2232851
Preview
| Coordinates | 2232851.cif |
|---|---|
| Structure factors | 2232851.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Acetyl-3-hydroxy-4-phenyl-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin- 2(3<i>H</i>)-one |
|---|---|
| Formula | C17 H16 N2 O3 |
| Calculated formula | C17 H16 N2 O3 |
| SMILES | O=C1Nc2ccccc2N([C@H]([C@@H]1O)c1ccccc1)C(=O)C.O=C1Nc2ccccc2N([C@@H]([C@H]1O)c1ccccc1)C(=O)C |
| Title of publication | 5-Acetyl-3-hydroxy-4-phenyl-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one |
| Authors of publication | Rida, Mohamed; Alsubari, Abdusalam; Essassi, El Mokhtar; Zouihri, Hafid; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3337 |
| a | 8.971 ± 0.0001 Å |
| b | 9.3142 ± 0.0001 Å |
| c | 9.4129 ± 0.0001 Å |
| α | 81.563 ± 0.001° |
| β | 68.921 ± 0.001° |
| γ | 80.146 ± 0.001° |
| Cell volume | 719.954 ± 0.014 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181250 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/28. |
2232851.cif 2232851.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232851.cif 2232851.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232851.cif 2232851.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. | 2232851.cif 2232851.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232851.cif 2232851.hkl |
| 31732 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232851 via cif-deposit CGI script. |
2232851.cif |
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Users of the data should acknowledge the original authors of the
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