Information card for entry 4026428

Structure parameters

• Formula: C22 H24 Cl3 N O4
• Calculated formula: C22 H24 Cl3 N O4
• SMILES: ClC(Cl)(C(=O)N([C@H]([C@H](COCc1ccccc1)CC)C(=O)O)Cc1ccccc1)Cl
• Title of publication: Catalyst Control in Sequential Asymmetric Allylic Substitution: Stereodivergent Access to N,N-Diprotected Unnatural Amino Acids
• Authors of publication: Paolo Tosatti; Amanda J. Campbell; David House; Adam Nelson; Stephen P. Marsden
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5495 - 5501
• a: 6.418 ± 0.0002 Å
• b: 17.9496 ± 0.0004 Å
• c: 40.0556 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4614.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No