Information card for entry 4123840

Structure parameters

• Formula: C25 H28 N2 O2 S
• Calculated formula: C25 H28 N2 O2 S
• SMILES: S(=O)(=O)(N1CCN2[C@@H]3[C@@](C1)(C=C([C@@H]3c1c2cccc1)C1CC1)C)c1ccc(cc1)C.S(=O)(=O)(N1CCN2[C@H]3[C@](C1)(C=C([C@H]3c1c2cccc1)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: 5.9718 ± 0.0004 Å
• b: 23.3972 ± 0.0015 Å
• c: 31.439 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4392.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.061
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No