Information card for entry 1515536

Structure parameters

• Formula: C17 H21 Br O3
• Calculated formula: C17 H21 Br O3
• SMILES: Brc1ccc([C@@H]2C[C@]([C@@H]([C@H]2C)C(=C)C)(C(=O)OC)O)cc1
• 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: 5.8343 ± 0.0003 Å
• b: 7.4644 ± 0.0004 Å
• c: 37.7001 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1641.82 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0245
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No