Information card for entry 7222100

Structure parameters

• Common name: Penchinone D
• Chemical name: Penchinone D
• Formula: C19 H20 O7
• Calculated formula: C19 H20 O7
• SMILES: O(C)c1c(O)c(C(=O)c2c(cc(/C=C\C)c(O)c2)C(=O)C)ccc1O.O
• Title of publication: Penchinones A–D, two pairs of cis-trans isomers with rearranged neolignane carbon skeletons from Penthorum chinense
• Authors of publication: He, Ya-Cong; Peng, Cheng; Xie, Xiao-Fang; Chen, Ming-Hua; Li, Xiao-Nian; Li, Meng-Ting; Zhou, Qin-Mei; Guo, Li; Xiong, Liang
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 94
• Pages of publication: 76788
• a: 9.9508 ± 0.0003 Å
• b: 19.0262 ± 0.0006 Å
• c: 19.3662 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3666.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No