Information card for entry 4123845

Structure parameters

• Formula: C21 H26 N2 O2 S
• Calculated formula: C21 H26 N2 O2 S
• SMILES: S(=O)(=O)(N1CC(c2n(CC1)ccc2)(/C=C/C1CC1)C)c1ccc(cc1)C
• Title of publication: Catalyst-Dependent Stereodivergent and Regioselective Synthesis of Indole-Fused Heterocycles through Formal Cycloadditions of Indolyl-Allenes.
• Authors of publication: Mei, Liang-Yong; Wei, Yin; Tang, Xiang-Ying; Shi, Min
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8131 - 8137
• a: 18.6822 ± 0.0018 Å
• b: 8.2868 ± 0.0008 Å
• c: 12.9862 ± 0.0013 Å
• α: 90°
• β: 91.616 ± 0.002°
• γ: 90°
• Cell volume: 2009.7 ± 0.3 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: 0.0543
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No