Information card for entry 4118490

Structure parameters

• Common name: YMW-VI-122
• Chemical name: toste61
• Formula: C21 H20 Br N O
• Calculated formula: C21 H20 Br N O
• SMILES: [C@]12([C@H](CCC=CCC1)Br)c1ccccc1N=C(c1ccccc1)O2
• Title of publication: Enantioselective Halocyclization Using Reagents Tailored for Chiral Anion Phase-Transfer Catalysis
• Authors of publication: Yi-Ming Wang; Jeffrey Wu; Christina Hoong; Vivek Rauniyar; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12928 - 12931
• a: 12.0602 ± 0.0011 Å
• b: 18.0394 ± 0.0017 Å
• c: 7.8387 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1705.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No