Information card for entry 7116661

Structure parameters

• Formula: C H N O
• Calculated formula: C1.94595 N0.108108 O0.540541
• SMILES: O[C@]12O[C@H]3[C@@]4(N(CC[C@H]24)[C@@H]([C@@H]1[C@@H](C(=O)OC)C)C3)CCCCOC
• Title of publication: Enantioselective total synthesis of (+)-methoxystemofoline and (+)-isomethoxystemofoline
• Authors of publication: Pei-Qiang Huang; Su-Yu Huang; Long-Hui Gao; Zhong-Yi Mao; Zong Chang; Ai-E Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4576
• a: 10.5611 ± 0.0003 Å
• b: 15.5632 ± 0.0005 Å
• c: 22.4083 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3683.1 ± 0.2 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: 0.1112
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2493
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No