Information card for entry 1553927

Structure parameters

• Formula: C33 H33 N3 O4 S2
• Calculated formula: C33 H33 N3 O4 S2
• SMILES: S(=O)(=O)(N1C[C@@H](NS(=O)(=O)c2ccc(cc2)C)[C@@H](c2n(c3ccccc3c2)CC1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H](NS(=O)(=O)c2ccc(cc2)C)[C@H](c2n(c3ccccc3c2)CC1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Indium(iii)-catalyzed intramolecular dearomative cycloaddition ofN-sulfonylaziridines to indoles: facile synthesis of tetracyclic pyrroloindoline skeletons
• Authors of publication: Cao, Bo; Wei, Yin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 423
• a: 20.618 ± 0.002 Å
• b: 12.7286 ± 0.0014 Å
• c: 11.5829 ± 0.0013 Å
• α: 90°
• β: 96.577 ± 0.002°
• γ: 90°
• Cell volume: 3019.8 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No