Information card for entry 1507633

Structure parameters

• Formula: C26 H39 N O7 S
• Calculated formula: C26 H39 N O7 S
• SMILES: [C@]12([C@@]3([C@H]([C@H]4C[C@@]1(C(C[C@@H]2C4)(OC)OC)CO3)OC)OC)CCCN(C)S(=O)(=O)c1ccc(cc1)C.[C@@]12([C@]3([C@@H]([C@@H]4C[C@]1(C(C[C@H]2C4)(OC)OC)CO3)OC)OC)CCCN(C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Tandem oxidative dearomatization/intramolecular diels-alder reaction for construction of the tricyclic core of palhinine a.
• Authors of publication: Zhao, Changgui; Zheng, Huaiji; Jing, Peng; Fang, Bowen; Xie, Xingang; She, Xuegong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2293 - 2295
• a: 11.447 ± 0.003 Å
• b: 11.392 ± 0.003 Å
• c: 19.82 ± 0.005 Å
• α: 90°
• β: 91.98 ± 0.003°
• γ: 90°
• Cell volume: 2583.1 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1354
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No