Information card for entry 8106832

Structure parameters

• Formula: C16 H12 F2 N2 O2
• Calculated formula: C16 H12 F2 N2 O2
• SMILES: C1(=C(C(C2=C(CCCC2=O)O1)c1cc(c(cc1)F)F)C#N)N
• Title of publication: Crystal structure of 2-amino-4-(3,4-difluorophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C16H12N2O2F2
• Authors of publication: Zhang, Guang-Hui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 223 - 224
• a: 13.2109 ± 0.0011 Å
• b: 10.957 ± 0.001 Å
• c: 20.2646 ± 0.0018 Å
• α: 90°
• β: 101.411 ± 0.009°
• γ: 90°
• Cell volume: 2875.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No