Information card for entry 4113879

Structure parameters

• Formula: C31 H36 Br N O3
• Calculated formula: C31 H36 Br N O3
• SMILES: Brc1cc2c3c4c1C[C@@H]([C@H]1C[C@@H]([C@@H]41)C(C)(C)O[C@@H]1c3c(C(C1)(C)C)n2Cc1ccc(cc1)OC)CO.Brc1cc2c3c4c1C[C@H]([C@@H]1C[C@H]([C@H]41)C(C)(C)O[C@H]1c3c(C(C1)(C)C)n2Cc1ccc(cc1)OC)CO
• Title of publication: Tremorgenic Indole Alkaloids. The Total Synthesis of (-)-Penitrem D
• Authors of publication: Amos B. Smith; Naoki Kanoh; Haruaki Ishiyama; Noriaki Minakawa; Jon D. Rainier; Richard A. Hartz; Young Shin Cho; Haifeng Cui; William H. Moser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8228 - 8237
• a: 11.769 ± 0.004 Å
• b: 16.206 ± 0.007 Å
• c: 14.05 ± 0.005 Å
• α: 90°
• β: 91.08 ± 0.03°
• γ: 90°
• Cell volume: 2679.3 ± 1.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1668
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No