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Information card for entry 2230627
Preview
| Coordinates | 2230627.cif |
|---|---|
| Structure factors | 2230627.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3a<i>R</i>*,5<i>R</i>*)-5-(4-Chlorophenyl)-1,2,3,3a- tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-<i>b</i>][1,3]oxazepin-10(5<i>H</i>)-one |
|---|---|
| Formula | C18 H16 Cl N O2 |
| Calculated formula | C18 H16 Cl N O2 |
| SMILES | Clc1ccc([C@H]2c3ccccc3C(=O)N3CCC[C@@H]3O2)cc1.Clc1ccc([C@@H]2c3ccccc3C(=O)N3CCC[C@H]3O2)cc1 |
| Title of publication | (3a<i>R</i>*,5<i>R</i>*)-5-(4-Chlorophenyl)-1,2,3,3a-tetrahydrobenzo[<i>e</i>]pyrrolo[2,1-<i>b</i>][1,3]oxazepin-10(5<i>H</i>)-one |
| Authors of publication | Jin, Yun-Zhou; Zhang, Rong-Hua; Fu, Da-Xu; Lv, Yao-Kang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1594 |
| a | 8.1764 ± 0.0006 Å |
| b | 16.903 ± 0.0011 Å |
| c | 11.1564 ± 0.0008 Å |
| α | 90° |
| β | 98.224 ± 0.006° |
| γ | 90° |
| Cell volume | 1526.02 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0833 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1809 |
| 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 |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230627.cif 2230627.hkl |
| 181228 | 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 2/23/06. |
2230627.cif 2230627.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. |
2230627.cif 2230627.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230627.cif 2230627.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. | 2230627.cif 2230627.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230627.cif 2230627.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230627.cif 2230627.hkl |
| 22934 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230627 via cif-deposit CGI script. |
2230627.cif |
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Users of the data should acknowledge the original authors of the
structural data.