Information card for entry 2207005

Structure parameters

• Chemical name: 2'-Hydroxy-3'-(morpholin-4-yl-methyl)-4',6'-dimethoxy-2-chloro-chalcone
• Formula: C22 H24 Cl N O5
• Calculated formula: C22 H24 Cl N O5
• SMILES: Clc1ccccc1/C=C/C(=O)c1c(OC)cc(OC)c(c1O)CN1CCOCC1
• Title of publication: 2'-Hydroxy-3'-(morpholin-4-yl-methyl)-4',6'-dimethoxy-2-chloro-chalcone
• Authors of publication: Tao Liu; Zhong-Miao Xu; Yong-Zhou Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3389 - o3390
• a: 13.408 ± 0.002 Å
• b: 10.517 ± 0.002 Å
• c: 29.505 ± 0.006 Å
• α: 90°
• β: 92.9 ± 0.02°
• γ: 90°
• Cell volume: 4155.2 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes