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Information card for entry 2233327
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| Coordinates | 2233327.cif |
|---|---|
| Structure factors | 2233327.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (11a<i>S</i>)-7-Bromo-2,3,5,10,11,11a-hexahydro-1<i>H</i>- pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-3,11-dione |
|---|---|
| Formula | C12 H11 Br N2 O2 |
| Calculated formula | C12 H11 Br N2 O2 |
| SMILES | Brc1cc2CN3C(=O)CC[C@H]3C(=O)Nc2cc1 |
| Title of publication | (11a<i>S</i>)-7-Bromo-2,3,5,10,11,11a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]benzodiazepine-3,11-dione |
| Authors of publication | Ma, Chao; Wang, Zhen-Zhong; Pan, Li; Tian, Yu; Xiao, Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o126 |
| a | 4.388 ± 0.0004 Å |
| b | 13.121 ± 0.0011 Å |
| c | 19.8722 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1144.14 ± 0.17 Å3 |
| Cell temperature | 185 ± 2 K |
| Ambient diffraction temperature | 185 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0251 |
| Residual factor for significantly intense reflections | 0.0222 |
| Weighted residual factors for significantly intense reflections | 0.0556 |
| Weighted residual factors for all reflections included in the refinement | 0.0567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233327.cif 2233327.hkl |
| 181255 | 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 2/23/33. |
2233327.cif 2233327.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. |
2233327.cif 2233327.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233327.cif 2233327.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. | 2233327.cif 2233327.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233327.cif 2233327.hkl |
| 32393 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233327 via cif-deposit CGI script. |
2233327.cif |
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Users of the data should acknowledge the original authors of the
structural data.