Information card for entry 4025257

Structure parameters

• Formula: C18 H16 Br N O3
• Calculated formula: C18 H16 Br N O3
• SMILES: Brc1ccc(cc1)C(=O)C[C@H](CN(=O)=O)/C=C/c1ccccc1
• Title of publication: Chiral Bifunctional Thiourea-Catalyzed Enantioselective Michael Addition of Ketones to Nitrodienes
• Authors of publication: Hai Ma; Kun Liu; Fa-Guang Zhang; Chuan-Le Zhu; Jing Nie; Jun-An Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1402 - 1409
• a: 5.552 ± 0.0011 Å
• b: 11.523 ± 0.002 Å
• c: 25.423 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1626.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No