Information card for entry 1546314

Structure parameters

• Formula: C29 H24 N2 O2 S
• Calculated formula: C29 H24 N2 O2 S
• SMILES: S(=O)(=O)(N1c2c(c3n(c4c(c3)cccc4)CC1c1ccccc1)cccc2)c1ccc(cc1)C
• Title of publication: Syntheses of Tetrahydrobenzoazepinoindoles and Dihydrobenzodiazepinoindoles via Ring-Opening Cyclization of Activated Aziridines with 2-(2-Bromophenyl)-1H-indoles.
• Authors of publication: Pradhan, Sajan; Shahi, Chandan Kumar; Bhattacharyya, Aditya; Chauhan, Navya; Ghorai, Manas K.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3438 - 3441
• a: 11.62 ± 0.005 Å
• b: 12.325 ± 0.005 Å
• c: 15.818 ± 0.005 Å
• α: 90 ± 0.005°
• β: 97.163 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2247.7 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No