Information card for entry 1502811

Structure parameters

• Formula: C14 H19 Cl O6
• Calculated formula: C14 H19 Cl O6
• SMILES: ClC[C@@]12O[C@@H]3O[C@H](OCC)[C@H]2[C@@](O)(C3=C)C[C@@H]1OC(=O)C
• Title of publication: Revision of the Structures of 1,5-Dihydroxy-3,8-epoxyvalechlorine, Volvaltrate B, and Valeriotetrate C fromValeriana jatamansiandV. officinalis
• Authors of publication: Lin, Sheng; Shen, Yun-Heng; Zhang, Zhong-Xiao; Li, Hui-Liang; Shan, Lei; Liu, Run-Hui; Xu, Xi-Ke; Zhang, Wei-Dong
• Journal of publication: Journal of Natural Products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 10
• Pages of publication: 1723
• a: 9.547 ± 0.004 Å
• b: 12.328 ± 0.005 Å
• c: 13.064 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1537.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No