Information card for entry 4123844

Structure parameters

• Formula: C27 H33 N3 O3 S
• Calculated formula: C27 H33 N3 O3 S
• SMILES: S(=O)(=O)(N1CCN2[C@@H]3[C@](C1)(C/C(=C\CCNC(=O)C)[C@@H]3c1c2cccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1CCN2[C@H]3[C@@](C1)(C/C(=C\CCNC(=O)C)[C@H]3c1c2cccc1)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: 12.6929 ± 0.0013 Å
• b: 9.423 ± 0.001 Å
• c: 21.301 ± 0.002 Å
• α: 90°
• β: 97.139 ± 0.003°
• γ: 90°
• Cell volume: 2528 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No