Information card for entry 1502832

Structure parameters

• Formula: C10 H17 O6
• Calculated formula: C10 H17 O6
• SMILES: O=C1OCC([C@H]2C[C@H](O)[C@@](O)([C@@H]12)C)=C.O.O
• Title of publication: Iridoids and lignans from Valeriana jatamansi.
• Authors of publication: Lin, Sheng; Chen, Tao; Liu, Xiao-Hua; Shen, Yun-Heng; Li, Hui-Liang; Shan, Lei; Liu, Run-Hui; Xu, Xi-Ke; Zhang, Wei-Dong; Wang, Hui
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 632 - 638
• a: 5.957 ± 0.014 Å
• b: 13.28 ± 0.03 Å
• c: 7.662 ± 0.017 Å
• α: 90°
• β: 104.54 ± 0.03°
• γ: 90°
• Cell volume: 587 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No