Information card for entry 4118232

Structure parameters

• Formula: C31 H27 Br N2 O
• Calculated formula: C31 H27 Br N2 O
• SMILES: c1(c2ccc(cc2cc(c1O)c1ccccc1)Br)c1c(ccc2ccccc12)C/N=C(C)/N(C)C
• Title of publication: Bifunctional Catalyst Promotes Highly Enantioselective Bromolactonizations To Generate Stereogenic C-Br Bonds
• Authors of publication: Daniel H. Paull; Chao Fang; James R. Donald; Andrew D. Pansick; Stephen F. Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11128 - 11131
• a: 25.396 ± 0.006 Å
• b: 7.751 ± 0.002 Å
• c: 27.382 ± 0.007 Å
• α: 90°
• β: 111.766 ± 0.004°
• γ: 90°
• Cell volume: 5006 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No