Information card for entry 1502576

Structure parameters

• Formula: C12 H14 Br N O2
• Calculated formula: C12 H14 Br N O2
• SMILES: Brc1cccc(c1)/C=C1\C[C@@H](NC1=O)C.O
• Title of publication: Highly enantioselective and regioselective substitution of Morita-Baylis-Hillman carbonates with nitroalkanes.
• Authors of publication: Chen, Guo-Ying; Zhong, Fangrui; Lu, Yixin
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6070 - 6073
• a: 12.722 ± 0.003 Å
• b: 4.8282 ± 0.0011 Å
• c: 19.81 ± 0.005 Å
• α: 90°
• β: 96.755 ± 0.005°
• γ: 90°
• Cell volume: 1208.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No