Information card for entry 7109267

Structure parameters

• Formula: C21 H26 O3
• Calculated formula: C21 H26 O3
• SMILES: O(Cc1ccccc1)C[C@@H](C(=O)C([C@@H](O)c1ccccc1)(C)C)C.O(Cc1ccccc1)C[C@H](C(=O)C([C@H](O)c1ccccc1)(C)C)C
• Title of publication: Stereoselective titanium-mediated aldol reactions of a chiral isopropyl ketone
• Authors of publication: Joana Zambrana; Pedro Romea; Felix Urpi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4507
• a: 8.284 ± 0.007 Å
• b: 9.776 ± 0.002 Å
• c: 12.577 ± 0.003 Å
• α: 108.28 ± 0.02°
• β: 99.72 ± 0.04°
• γ: 104.9 ± 0.03°
• Cell volume: 899.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No