Information card for entry 1504798

Structure parameters

• Formula: C22 H22 Br N O6
• Calculated formula: C22 H22 Br N O6
• SMILES: Brc1ccc([C@@H]2[C@](C[C@](c3ccccc3)([C@H]2N(=O)=O)O)(C(=O)C)C(=O)OCC)cc1
• Title of publication: A highly diastereo- and enantioselective synthesis of multisubstituted cyclopentanes with four chiral carbons by the organocatalytic domino Michael-Henry reaction.
• Authors of publication: Tan, Bin; Chua, Pei Juan; Zeng, Xiaofei; Lu, Min; Zhong, Guofu
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3489 - 3492
• a: 11.0861 ± 0.0006 Å
• b: 7.6304 ± 0.0004 Å
• c: 13.1721 ± 0.0007 Å
• α: 90°
• β: 98.224 ± 0.003°
• γ: 90°
• Cell volume: 1102.79 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No