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Information card for entry 2231765
Preview
| Coordinates | 2231765.cif |
|---|---|
| Structure factors | 2231765.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(4-Bromophenyl)-2,3,3a,4,5,11c-hexahydrobenzo[<i>f</i>]furo[3,2- <i>c</i>]quinoline |
|---|---|
| Formula | C21 H18 Br N O |
| Calculated formula | C21 H18 Br N O |
| SMILES | Brc1ccc([C@H]2Nc3c(c4c(cccc4)cc3)[C@@H]3OCC[C@H]23)cc1.Brc1ccc([C@@H]2Nc3c(c4c(cccc4)cc3)[C@H]3OCC[C@@H]23)cc1 |
| Title of publication | 4-(4-Bromophenyl)-2,3,3a,4,5,11c-hexahydrobenzo[<i>f</i>]furo[3,2-<i>c</i>]quinoline |
| Authors of publication | Wu, Nan; Zhang, Rongli; Li, Xinnian; Xu, Xin; Xu, Zhou |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2285 |
| a | 9.4019 ± 0.0002 Å |
| b | 9.6025 ± 0.0002 Å |
| c | 10.466 ± 0.0002 Å |
| α | 103.888 ± 0.001° |
| β | 114.075 ± 0.001° |
| γ | 92.469 ± 0.001° |
| Cell volume | 826.81 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0505 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.0761 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
2231765.cif 2231765.hkl |
| 181239 | 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 2/23/17. |
2231765.cif 2231765.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. |
2231765.cif 2231765.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231765.cif 2231765.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. | 2231765.cif 2231765.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231765.cif 2231765.hkl |
| 27905 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231765 via cif-deposit CGI script. |
2231765.cif |
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Users of the data should acknowledge the original authors of the
structural data.