Information card for entry 7157485

Structure parameters

• Formula: C30 H52 O4
• Calculated formula: C29 H48 O3
• SMILES: O=C1[C@]2([C@H](C[C@H]3C[C@@H](O)CC[C@]23C)O)CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)CC)C)C
• Title of publication: Spiroconyone A, a new phytosterol with a spiro [5,6] ring system from Conyza japonica.
• Authors of publication: Xiao, Long-Gao; Zhang, Yu; Zhang, Hong-Li; Li, Ding; Gu, Qiong; Tang, Gui-Hua; Yu, Qian; An, Lin-Kun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 5130 - 5136
• a: 6.61847 ± 0.00005 Å
• b: 9.54 ± 0.00006 Å
• c: 44.1844 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2789.81 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0288
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No