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Information card for entry 2231385
Preview
| Coordinates | 2231385.cif |
|---|---|
| Structure factors | 2231385.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Hydroxy-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1- <i>c</i>][1,4]benzodiazepine-5,11-dione |
|---|---|
| Formula | C12 H12 N2 O3 |
| Calculated formula | C12 H12 N2 O3 |
| SMILES | O=C1Nc2ccccc2C(=O)N2C[C@@H](O)CC12 |
| Title of publication | 2-Hydroxy-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11-dione |
| Authors of publication | Ourahou, Sarah; Zouihri, Hafid; Massoui, Mohamed; Essassi, El Mokhtar; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1906 |
| a | 4.8366 ± 0.0002 Å |
| b | 25.7449 ± 0.0011 Å |
| c | 8.542 ± 0.0004 Å |
| α | 90° |
| β | 96.509 ± 0.002° |
| γ | 90° |
| Cell volume | 1056.77 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1018 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (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 2/23/13. |
2231385.cif 2231385.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. |
2231385.cif 2231385.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231385.cif 2231385.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. | 2231385.cif 2231385.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231385.cif 2231385.hkl |
| 27303 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231385 via cif-deposit CGI script. |
2231385.cif |
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Users of the data should acknowledge the original authors of the
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