Information card for entry 4123847

Structure parameters

• Formula: C30 H30 N2 O2 S
• Calculated formula: C30 H30 N2 O2 S
• SMILES: S(=O)(=O)(N(CCn1c2ccccc2cc1)CC1=CC(c2c1cccc2)C1CC1)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: 7.8485 ± 0.0007 Å
• b: 12.1086 ± 0.001 Å
• c: 13.3166 ± 0.0012 Å
• α: 79.414 ± 0.002°
• β: 88.737 ± 0.002°
• γ: 81.606 ± 0.002°
• Cell volume: 1230.65 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No