Information card for entry 4509834

Structure parameters

• Formula: C34 H30 Cl N O4 S
• Calculated formula: C34 H30 Cl N O4 S
• SMILES: Clc1ccc([C@]23N(S(=O)(=O)c4ccc(cc4)C)C(=C[C@H]2[C@@H]([C@H](C3)c2ccccc2)c2ccccc2)C(=O)OC)cc1.Clc1ccc([C@@]23N(S(=O)(=O)c4ccc(cc4)C)C(=C[C@@H]2[C@H]([C@@H](C3)c2ccccc2)c2ccccc2)C(=O)OC)cc1
• Title of publication: Phosphine-Catalyzed Sequential [2 +3] and [3 + 2] Annulation Domino Reaction of γ-Benzyl-Substituted Allenoates with α,β-Unsaturated Ketimines To Construct aza-Bicyclo[3,3,0]octane Derivatives
• Authors of publication: Li, Erqing; Jia, Penghao; Liang, Ling; Huang, You
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 600
• a: 13.489 ± 0.0014 Å
• b: 19.154 ± 0.002 Å
• c: 12.366 ± 0.0012 Å
• α: 90°
• β: 116.81 ± 0.003°
• γ: 90°
• Cell volume: 2851.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No