Information card for entry 1554268

Structure parameters

• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• SMILES: O1[C@@]23CCC[C@@H](O)[C@H]4[C@@H]2[C@@H](O)[C@H](C4)[C@@H](OC)[C@@H]13.O1[C@]23CCC[C@H](O)[C@@H]4[C@H]2[C@H](O)[C@@H](C4)[C@H](OC)[C@H]13
• Title of publication: Total synthesis of C19-diterpenoid alkaloid: construction of a functionalized ABCDE-ring system
• Authors of publication: Liu, Mengchen; Cheng, Chuanxu; Xiong, Weiyan; Cheng, Hang; Wang, Jian-Li; Xu, Liang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1502
• a: 10.8545 ± 0.0006 Å
• b: 11.1988 ± 0.0004 Å
• c: 10.9655 ± 0.0006 Å
• α: 90°
• β: 117.846 ± 0.007°
• γ: 90°
• Cell volume: 1178.59 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No