Information card for entry 1515537

Structure parameters

• Formula: C18 H24 O4
• Calculated formula: C18 H24 O4
• SMILES: C1C[C@H]2[C@@H](C[C@]([C@@H]2C(C)(C)O1)(C(=O)OC)O)c1ccccc1.C1C[C@@H]2[C@H](C[C@@]([C@H]2C(C)(C)O1)(C(=O)OC)O)c1ccccc1
• 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: 12.1533 ± 0.0003 Å
• b: 35.1495 ± 0.0007 Å
• c: 12.2922 ± 0.0003 Å
• α: 90°
• β: 110.684 ± 0.001°
• γ: 90°
• Cell volume: 4912.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2275
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No