Information card for entry 4132255

Structure parameters

• Formula: C21 H25 I O2
• Calculated formula: C21 H25 I O2
• SMILES: IC[C@]1(Oc2c(c(c(OCc3ccccc3)c(c2C)C)C)CC1)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: 9.059 ± 0.003 Å
• b: 9.733 ± 0.003 Å
• c: 10.77 ± 0.003 Å
• α: 90°
• β: 102.591 ± 0.006°
• γ: 90°
• Cell volume: 926.8 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0155
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No