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Information card for entry 2238272
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| Coordinates | 2238272.cif |
|---|---|
| Structure factors | 2238272.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C27 H27 Br F N O4 |
|---|---|
| Calculated formula | C27 H27 Br F N O4 |
| SMILES | CO[C@@H]1CC[C@@]2(CC1)NC(=O)C(=C2OC(=O)/C=C/c1ccc(cc1Br)F)c1cc(C)ccc1C.CO[C@H]1CC[C@]2(CC1)NC(=O)C(=C2OC(=O)/C=C/c1ccc(cc1Br)F)c1cc(C)ccc1C |
| Title of publication | 3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl 3-(2-bromo-4-fluorophenyl)acrylate |
| Authors of publication | Xu, Bing-Rong; He, Xing-Rui; Cheng, Jing-Li; Zhao, Jin-Hao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1064 - o1065 |
| a | 10.517 ± 0.0005 Å |
| b | 11.241 ± 0.0006 Å |
| c | 12.515 ± 0.0007 Å |
| α | 110.364 ± 0.002° |
| β | 102.049 ± 0.002° |
| γ | 107.409 ± 0.001° |
| Cell volume | 1239.95 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
2238272.cif 2238272.hkl |
| 181304 | 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 2/23/82. |
2238272.cif 2238272.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. |
2238272.cif 2238272.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238272.cif 2238272.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238272.cif 2238272.hkl |
| 87533 | 2013-08-27 | cif/ Adding structures of 2238272 via cif-deposit CGI script. |
2238272.cif |
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Users of the data should acknowledge the original authors of the
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