Information card for entry 1555543

Structure parameters

• Formula: C22 H32 O4
• Calculated formula: C22 H32 O4
• SMILES: C1(=O)C=C([C@@H]2[C@H]([C@H](C(OC)OC)C)[C@H]3[C@H]4[C@@H](C[C@H](C(=O)[C@@]123)C)C4(C)C)C
• Title of publication: Three Minor Diterpenoids with Three Carbon Skeletons from Euphorbia peplus.
• Authors of publication: Wan, Luo-Sheng; Nian, Yin; Ye, Chen-Jun; Shao, Li-Dong; Peng, Xing-Rong; Geng, Chang-An; Zuo, Zhi-Li; Li, Xiao-Nian; Yang, Jian; Zhou, Ming; Qiu, Ming-Hua
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2166 - 2169
• a: 18.2916 ± 0.0005 Å
• b: 8.7712 ± 0.0003 Å
• c: 12.993 ± 0.0004 Å
• α: 90°
• β: 103.232 ± 0.001°
• γ: 90°
• Cell volume: 2029.24 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No