Information card for entry 4023221

Structure parameters

• Formula: C13 H15 Cl O2
• Calculated formula: C13 H15 Cl O2
• SMILES: C1(=O)CCC[C@@]1(C)[C@@H](c1ccc(cc1)Cl)O.C1(=O)CCC[C@]1(C)[C@H](c1ccc(cc1)Cl)O
• Title of publication: Tetranuclear BINOL-Titanium Complex in Selective Direct Aldol Additions
• Authors of publication: Bernd Schetter; Burkhard Ziemer; Gregor Schnakenburg; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 813 - 819
• a: 12.498 ± 0.003 Å
• b: 8.232 ± 0.003 Å
• c: 12.746 ± 0.003 Å
• α: 90°
• β: 109.81 ± 0.02°
• γ: 90°
• Cell volume: 1233.7 ± 0.6 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No