Information card for entry 7117393

Structure parameters

• Chemical name: 2,6-dimethyl-1-phenyl-4-(tosylmethyl)-1,2,3,6-tetrahydro-[1,4]diazepino[2,3-b]indole
• Formula: C27 H27 N3 O2 S
• Calculated formula: C27 H27 N3 O2 S
• SMILES: S(=O)(=O)(CC1=Nc2n(c3c(cccc3)c2N(C(C1)C)c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Preparation of 3-aryl-2-aminoindoles, 3-allyl-3-amino-2-iminoindolines, and tetrahydro-[1,4]diazepino[2,3-b]indoles from 3-diazoindolin-2-imines
• Authors of publication: Guorong Sheng; Kai Huang; Shicong Ma; Jing Qian; Ping Lu; Yanguang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11056
• a: 9.0312 ± 0.0004 Å
• b: 13.3378 ± 0.0005 Å
• c: 19.5264 ± 0.0008 Å
• α: 90°
• β: 99.689 ± 0.004°
• γ: 90°
• Cell volume: 2318.53 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0656
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No