Information card for entry 4026524

Structure parameters

• Formula: C17 H20 O3
• Calculated formula: C17 H20 O3
• SMILES: C1(=O)[C@@H]2C(=O)O[C@@H]3[C@@]2(C=C1)CC[C@H]1C3=CCCC1(C)C
• Title of publication: Total Synthesis of (+)-Przewalskin B
• Authors of publication: Xiaotao Zhuo; Kai Xiang; Fu-Min Zhang; Yong-Qiang Tu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6918 - 6924
• a: 6.6621 ± 0.0006 Å
• b: 6.6337 ± 0.0006 Å
• c: 16.6396 ± 0.0014 Å
• α: 90°
• β: 98.936 ± 0.005°
• γ: 90°
• Cell volume: 726.45 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No