Information card for entry 1529474

Structure parameters

• Chemical name: (R)-2-(4-(tert-butyl)phenyl)-2-(iodomethyl)-3,3-dimethyloxirane
• Formula: C15 H21 I O
• Calculated formula: C15 H21 I O
• SMILES: IC[C@@]1(OC1(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: Chiral ion-pair organocatalyst promotes highly enantioselective 3-exo iodo-cycloetherification of allyl alcohols
• Authors of publication: Shen, Zhigao; Pan, Xixian; Lai, Yisheng; Hu, Jiadong; Wan, Xiaolong; Li, Xiaoge; Zhang, Hui; Xie, Weiqing
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 6986
• a: 22.448 ± 0.006 Å
• b: 6.0248 ± 0.0016 Å
• c: 11.443 ± 0.003 Å
• α: 90°
• β: 97.517 ± 0.005°
• γ: 90°
• Cell volume: 1534.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No