Information card for entry 8106500

Structure parameters

• Formula: C16 H13 F N2 O2
• Calculated formula: C16 H13 F N2 O2
• SMILES: C1(=C(C(C2=C(CCCC2=O)O1)c1cccc(c1)F)C#N)N
• Title of publication: Crystal structure of 2-amino-4-(3-fluorophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C16H13FN2O2
• Authors of publication: Zhai, Yunhui; Song, Ruijuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 253 - 254
• a: 8.7809 ± 0.0006 Å
• b: 8.7912 ± 0.0006 Å
• c: 10.017 ± 0.0007 Å
• α: 72.048 ± 0.007°
• β: 74.395 ± 0.006°
• γ: 75.377 ± 0.006°
• Cell volume: 696.26 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No