Information card for entry 7150871

Structure parameters

• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: O1[C@H](N[C@H]2[C@@H]1Cc1ccccc21)c1ccccc1
• Title of publication: Highly enantioselective alkynylation of aldehydes catalyzed by a new oxazolidine‒titanium complex
• Authors of publication: Xu, Zhou; Mao, Jincheng; Zhang, Yawen
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1288 - 1292
• a: 19.246 ± 0.006 Å
• b: 5.8447 ± 0.0016 Å
• c: 14.509 ± 0.005 Å
• α: 90°
• β: 129.844 ± 0.004°
• γ: 90°
• Cell volume: 1253.1 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No