Information card for entry 7107383

Structure parameters

• Formula: C36 H38 N4 O4 S2
• Calculated formula: C36 H38 N4 O4 S2
• SMILES: c12ccccc1[C@]1([C@@H](N2C)N(CC1)S(=O)(=O)c1ccc(cc1)C)[C@]12c3c(cccc3)N([C@H]1N(CC2)S(=O)(=O)c1ccc(cc1)C)C.c12ccccc1[C@@]1([C@H](N2C)N(CC1)S(=O)(=O)c1ccc(cc1)C)[C@@]12c3c(cccc3)N([C@@H]1N(CC2)S(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Iodine-mediated regioselective C2-amination of indoles and a concise total synthesis of (+/-)-folicanthine
• Authors of publication: Ying-Xiu Li; Hai-Xi Wang; Shaukat Ali; Xiao-Feng Xia; Yong-Ming Liang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2343
• a: 31.563 ± 0.007 Å
• b: 12.194 ± 0.003 Å
• c: 19.897 ± 0.004 Å
• α: 90°
• β: 102.099 ± 0.003°
• γ: 90°
• Cell volume: 7488 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No