Information card for entry 4025256

Structure parameters

• Formula: C22.25 H35.5 Cl2.5 N3 O9.25 S
• Calculated formula: C22.255 H35.51 Cl2.51 N3 O9.25 S
• 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: 19.573 ± 0.01 Å
• b: 8.953 ± 0.004 Å
• c: 21.212 ± 0.01 Å
• α: 90°
• β: 116.452 ± 0.005°
• γ: 90°
• Cell volume: 3328 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No