Information card for entry 1515535

Structure parameters

• Formula: C17 H22 O3
• Calculated formula: C17 H22 O3
• SMILES: C1[C@@]([C@H]([C@@H]([C@H]1c1ccccc1)C)C(=C)C)(C(=O)OC)O.C1[C@]([C@@H]([C@H]([C@@H]1c1ccccc1)C)C(=C)C)(C(=O)OC)O
• Title of publication: Asymmetric Synthesis of Highly Functionalized Cyclopentanes by a Rhodium- and Scandium-Catalyzed Five-Step Domino Sequence.
• Authors of publication: Parr, Brendan T.; Li, Zhanjie; Davies, Huw M. L.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 2378 - 2382
• a: 12.7496 ± 0.001 Å
• b: 10.619 ± 0.0012 Å
• c: 22.4445 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3038.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1217
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No