Information card for entry 4516683

Structure parameters

• Formula: C20 H22 N2 O3 S
• Calculated formula: C20 H22 N2 O3 S
• SMILES: S(=O)(=O)(N[C@H]1c2n(c3ccccc3c2)CC[C@H]1CO)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1c2n(c3ccccc3c2)CC[C@@H]1CO)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: 7.7705 ± 0.001 Å
• b: 22.437 ± 0.003 Å
• c: 11.0377 ± 0.0015 Å
• α: 90°
• β: 105.525 ± 0.002°
• γ: 90°
• Cell volume: 1854.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No