Information card for entry 1553171

Structure parameters

• Formula: C28 H29 N3 O4 S2
• Calculated formula: C28 H29 N3 O4 S2
• SMILES: S(=O)(=O)(N1CC2=CN(S(=O)(=O)c3ccc(cc3)C)[C@@H]3N(c4c([C@]23CC1)cccc4)C)c1ccc(cc1)C.S(=O)(=O)(N1CC2=CN(S(=O)(=O)c3ccc(cc3)C)[C@H]3N(c4c([C@@]23CC1)cccc4)C)c1ccc(cc1)C
• Title of publication: Divergent synthesis of indole-fused polycycles via Rh(ii)-catalyzed intramolecular [3 + 2] cycloaddition and C‒H functionalization of indolyltriazoles
• Authors of publication: Zhang, Yong-Sheng; Tang, Xiang-Ying; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1516
• a: 10.2945 ± 0.0008 Å
• b: 18.1137 ± 0.0016 Å
• c: 14.6463 ± 0.0012 Å
• α: 90°
• β: 105.831 ± 0.002°
• γ: 90°
• Cell volume: 2627.5 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No