Information card for entry 2238272

Structure parameters

• 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 ų
• 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