Information card for entry 4516686

Structure parameters

• Formula: C34 H28 Cl2 N2 O4 S
• Calculated formula: C34 H28 Cl2 N2 O4 S
• SMILES: S(=O)(=O)(N([C@H]1c2n(c3ccccc3c2)CC=C1C(=O)OC(c1cccc(Cl)c1)c1cccc(Cl)c1)C)c1ccc(cc1)C
• Title of publication: Enantioselective Synthesis of Polycyclic Indole Derivatives Based on aza-Morita‒Baylis‒Hillman Reaction
• Authors of publication: Gao, Yuning; Xu, Qin; Shi, Min
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 6608
• a: 10.3652 ± 0.0008 Å
• b: 10.371 ± 0.0008 Å
• c: 28.86 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3102.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.079
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No