Information card for entry 2233940

Structure parameters

• Chemical name: Ethyl 2-amino-4,6-bis(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
• Formula: C21 H19 F2 N O2
• Calculated formula: C21 H19 F2 N O2
• SMILES: Fc1ccc(C2C(=C(N)C=C(C2)c2ccc(F)cc2)C(=O)OCC)cc1
• Title of publication: Ethyl 2-amino-4,6-bis(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate
• Authors of publication: Jasinski, Jerry P.; Golen, James A.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o585
• a: 18.0199 ± 0.0005 Å
• b: 9.6391 ± 0.0002 Å
• c: 21.0754 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3660.7 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes