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Information card for entry 2231331
Preview
| Coordinates | 2231331.cif |
|---|---|
| Structure factors | 2231331.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Nitro-2,3-dihydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine- 5,11(10<i>H</i>,11a<i>H</i>)-dione |
|---|---|
| Formula | C12 H11 N3 O4 |
| Calculated formula | C12 H11 N3 O4 |
| SMILES | c1ccc(c2c1NC(=O)[C@H]1CCCN1C2=O)N(=O)=O |
| Title of publication | 6-Nitro-2,3-dihydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-5,11(10<i>H</i>,11a<i>H</i>)-dione |
| Authors of publication | Jebani, Abdessamad; Zouihri, Hafid; El Hakmaoui, Ahmed; Lazar, Saïd; Akssira, Mohamed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2003 |
| a | 10.7364 ± 0.0002 Å |
| b | 6.8925 ± 0.0001 Å |
| c | 16.3901 ± 0.0003 Å |
| α | 90° |
| β | 101.87 ± 0.001° |
| γ | 90° |
| Cell volume | 1186.94 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 101 kPa |
| 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 | 0.0311 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
2231331.cif 2231331.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. |
2231331.cif 2231331.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231331.cif 2231331.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. | 2231331.cif 2231331.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231331.cif 2231331.hkl |
| 27248 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231331 via cif-deposit CGI script. |
2231331.cif |
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Users of the data should acknowledge the original authors of the
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