Information card for entry 1504243

Structure parameters

• Formula: C35 H27 Br Cl3 N O6
• Calculated formula: C35 H27 Br Cl3 N O6
• SMILES: Brc1ccc([C@H]2NC(COC(=O)c3ccc(Cl)cc3)(C(=C)[C@H]2COC(=O)c2ccc(Cl)cc2)COC(=O)c2ccc(Cl)cc2)cc1
• Title of publication: Highly enantioselective catalytic 1,3-dipolar cycloaddition involving 2,3-allenoate dipolarophiles.
• Authors of publication: Yu, Jie; He, Long; Chen, Xiao-Hua; Song, Jin; Chen, Wei-Jie; Gong, Liu-Zhu
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4946 - 4949
• a: 15.8 ± 0.005 Å
• b: 5.833 ± 0.005 Å
• c: 18.339 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.491 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1667 ± 1.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No