Information card for entry 8106427

Structure parameters

• Formula: C18 H18 N2 O5
• Calculated formula: C18 H18 N2 O5
• Title of publication: Crystal structure of 2-amino-5-oxo-4-(3,4,5-trimethoxy-phenyl)-4,5,6,7-tetrahydro-cyclopenta[b]pyran-3-carbonitrile, C18H18N2O5
• Authors of publication: Li, Jingwei; Lin, Jiali; Zhang, Mingna; Wang, Ke; He, Jieli
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 47 - 48
• a: 8.605 ± 0.005 Å
• b: 8.496 ± 0.004 Å
• c: 23.771 ± 0.005 Å
• α: 90°
• β: 95.853 ± 0.019°
• γ: 90°
• Cell volume: 1728.8 ± 1.3 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: 0.0758
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1309
• 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