Information card for entry 4113881

Structure parameters

• Chemical name: 3-isopropenyl-6a-methyl-2,3,4a,5,6,6a,7,8,9,10-decahydro-benzo[f]chromene-2, 10a-diol
• Formula: C17 H26 O3
• Calculated formula: C17 H26 O3
• SMILES: [C@H]1([C@@H](C=C2[C@H](CC[C@]3([C@]2(CCCC3)O)C)O1)O)C(=C)C
• 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: 10.3925 ± 0.0014 Å
• b: 23.112 ± 0.002 Å
• c: 6.4688 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1553.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0923
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections: 0.2098
• Weighted residual factors for significantly intense reflections: 0.2017
• Goodness-of-fit parameter for all reflections: 1.13
• Goodness-of-fit parameter for significantly intense reflections: 1.17
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No