Information card for entry 4109830

Structure parameters

• Formula: C19 H24 O3
• Calculated formula: C19 H24 O3
• SMILES: c1c(ccc2c1CCC/C2=C\C[C@]1([C@H](CCC1=O)O)C)OC
• Title of publication: Conversion of Torgov's Synthesis of Estrone into a Highly Enantioselective and Efficient Process
• Authors of publication: Ying-Yeung Yeung; Rong-Jie Chein; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10346 - 10347
• a: 6.0259 ± 0.0009 Å
• b: 8.3222 ± 0.0013 Å
• c: 16.08 ± 0.003 Å
• α: 90°
• β: 98.31 ± 0.002°
• γ: 90°
• Cell volume: 797.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No