Information card for entry 4132249

Structure parameters

• Formula: C11 H12 Cl I O
• Calculated formula: C11 H12 Cl I O
• SMILES: I[C@@H]1C(Oc2c(C1)cc(Cl)cc2)(C)C
• Title of publication: Enantioselective Halo-oxy- and Halo-azacyclizations Induced by Chiral Amidophosphate Catalysts and Halo-Lewis Acids.
• Authors of publication: Lu, Yanhui; Nakatsuji, Hidefumi; Okumura, Yukimasa; Yao, Lu; Ishihara, Kazuaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 19
• Pages of publication: 6039 - 6043
• a: 6.1297 ± 0.0018 Å
• b: 12.781 ± 0.004 Å
• c: 14.79 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1158.7 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.0155
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.0345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No