Information card for entry 8106533

Structure parameters

• Formula: C21 H26 N2 O6
• Calculated formula: C21 H26 N2 O6
• SMILES: C1(=C(C(C2=C(CCCC2=O)O1)c1cc(c(c(c1)OC)OC)OC)C#N)N.C(C)O
• Title of publication: Crystal structure of 2-amino-4-(3,4,5-trimethoxy-phenyl)-5-(oxo-5,6,7,8-tetrahydro-4H-chromene)-3-carbonitrile – ethanol (1/1), C21H26N2O6
• Authors of publication: Li, Jing; Qiu, Ya-Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 351 - 352
• a: 8.1553 ± 0.0005 Å
• b: 9.0739 ± 0.0009 Å
• c: 14.6857 ± 0.0014 Å
• α: 100.648 ± 0.008°
• β: 102.355 ± 0.007°
• γ: 90.45 ± 0.006°
• Cell volume: 1042.03 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No