Information card for entry 8106994

Structure parameters

• Formula: C16 H12 N2 O3
• Calculated formula: C16 H12 N2 O3
• Title of publication: Crystal structure of 2-amino-7-methyl-5-oxo-4-phenyl-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile, C16H12N2O3
• Authors of publication: Song, Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 747 - 748
• a: 10.707 ± 0.005 Å
• b: 8.749 ± 0.005 Å
• c: 15.002 ± 0.006 Å
• α: 90°
• β: 103.65 ± 0.02°
• γ: 90°
• Cell volume: 1365.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No