Information card for entry 4516685

Structure parameters

• Formula: C24 H26 N2 O4 S
• Calculated formula: C24 H26 N2 O4 S
• SMILES: S(=O)(=O)(NCC(=C\c1n(c2ccccc2c1)CC=C)/C(=O)OCC)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: 9.3454 ± 0.001 Å
• b: 9.7516 ± 0.001 Å
• c: 14.35 ± 0.0015 Å
• α: 92.675 ± 0.002°
• β: 101.306 ± 0.002°
• γ: 115.481 ± 0.002°
• Cell volume: 1144.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No