Information card for entry 8106678

Structure parameters

• Formula: C18 H16 Br F N2 O2
• Calculated formula: C18 H16 Br F N2 O2
• SMILES: Brc1c(F)ccc(C2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N)c1
• Title of publication: Crystal structure of 2-amino-4-(3-bromo-4-fluoro-phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C18H16BrFN2O2
• Authors of publication: Song, Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 5
• Pages of publication: 785 - 786
• a: 23.5259 ± 0.0015 Å
• b: 9.3637 ± 0.0006 Å
• c: 15.7104 ± 0.0013 Å
• α: 90°
• β: 93.786 ± 0.006°
• γ: 90°
• Cell volume: 3453.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No