Information card for entry 4122233

Structure parameters

• Formula: C14 H16 Br N O2
• Calculated formula: C14 H16 Br N O2
• SMILES: Brc1ccc(cc1)N1[C@@H]2CC(=O)[C@@H](CC2(C)C)O1
• Title of publication: Enantioselective tandem O-nitroso Aldol/Michael reaction.
• Authors of publication: Yamamoto, Yuhei; Momiyama, Norie; Yamamoto, Hisashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Journal issue: 19
• Pages of publication: 5962 - 5963
• a: 11.38 ± 0.003 Å
• b: 12.167 ± 0.003 Å
• c: 19.528 ± 0.005 Å
• α: 90°
• β: 104.412 ± 0.005°
• γ: 90°
• Cell volume: 2618.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4112567
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No