Information card for entry 1518712

Structure parameters

• Formula: C21 H28 O3
• Calculated formula: C21 H28 O3
• SMILES: C1[C@@H]([C@H]2C[C@@H](CC=C2C([C@@]1(C(=O)OC)O)(C)C)C)c1ccccc1
• Title of publication: Stereoselective synthesis of highly substituted cyclohexanes by a rhodium-carbene initiated domino sequence.
• Authors of publication: Parr, Brendan T.; Davies, Huw M. L.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 794 - 797
• a: 6.0078 ± 0.0002 Å
• b: 15.1366 ± 0.0005 Å
• c: 20.0221 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1820.76 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No