Information card for entry 2238504

Structure parameters

• Common name: Ethyl 2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
• Chemical name: Ethyl 2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
• Formula: C21 H19 Br F N O2
• Calculated formula: C21 H19 Br F N O2
• SMILES: CCOC(=O)C1=C(N)C=C(CC1c1ccc(cc1)Br)c1ccc(cc1)F
• Title of publication: Ethyl 2-amino-6-(4-bromophenyl)-4-(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
• Authors of publication: Narayana, B.; Sapnakumari, M.; Jasinski, Jerry P.; Fraiser, Peter M.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1473
• a: 9.4599 ± 0.0002 Å
• b: 23.3634 ± 0.0005 Å
• c: 17.2312 ± 0.0004 Å
• α: 90°
• β: 96.001 ± 0.002°
• γ: 90°
• Cell volume: 3787.49 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes