Information card for entry 7117820

Structure parameters

• Chemical name: VQLC
• Formula: C17 H20 O5
• Calculated formula: C17 H20 O5
• SMILES: O(C)c1c2c([C@@]34[C@@](C(=O)OC3)(CC[C@H]4O)CC2)c(OC)cc1.O(C)c1c2c([C@]34[C@](C(=O)OC3)(CC[C@@H]4O)CC2)c(OC)cc1
• Title of publication: Concise synthesis of (+/-)-Lingzhiol via epoxy-arene cyclization
• Authors of publication: Dong Chen; Hao-Miao Liu; Ming-Ming Li; Yong-Min Yan; Wen-Dan Xu; Xiao-Nian Li; Yong-Xian Cheng; Hong-Bo Qin
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14594
• a: 14.3785 ± 0.0014 Å
• b: 10.3694 ± 0.001 Å
• c: 19.867 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2962.1 ± 0.5 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: 0.0438
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No