Information card for entry 8107132

Structure parameters

• Formula: C21 H10 F6 N2 O3
• Calculated formula: C21 H10 F6 N2 O3
• SMILES: C1(=C(C(c2c(c3ccccc3oc2=O)O1)c1cc(cc(C(F)(F)F)c1)C(F)(F)F)C#N)N
• Title of publication: Crystal structure of 2-amino-5-oxo-4-(3,5-bis(trifluoromethyl)phenyl)-4H,5H-pyrano [3,2-c]chromene-3-carbonitrile, C21H10F6N2O3
• Authors of publication: Zhai, Yunhui; Li, Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1165 - 1166
• a: 11.8113 ± 0.0007 Å
• b: 7.8929 ± 0.0003 Å
• c: 21.4129 ± 0.0018 Å
• α: 90°
• β: 105.012 ± 0.007°
• γ: 90°
• Cell volume: 1928.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No