Information card for entry 4113880

Structure parameters

• Chemical name: 3-isopropenyl-6a-methyl-2,3,4a,5,6,6a,7,8,9,10-decahydro-1H-benzo[f]chromen-2-ol
• Formula: C17 H26 O2
• Calculated formula: C17 H26 O2
• SMILES: [C@H]1([C@@H](CC2=C3CCCC[C@]3(CC[C@@H]2O1)C)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: 9.7585 ± 0.0009 Å
• b: 7.1081 ± 0.0005 Å
• c: 11.1343 ± 0.0008 Å
• α: 90°
• β: 102.922 ± 0.004°
• γ: 90°
• Cell volume: 752.77 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.1087
• Goodness-of-fit parameter for all reflections: 1.205
• Goodness-of-fit parameter for significantly intense reflections: 1.222
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No