Information card for entry 7155481

Structure parameters

• Formula: C25 H22 N2 O2 S
• Calculated formula: C25 H22 N2 O2 S
• SMILES: S(=O)(=O)(N1CCc2c3ccccc3[nH]c2C(=C1)c1ccccc1)c1ccc(cc1)C
• Title of publication: A simple and efficient method for constructing azepino[4,5-b]indole derivatives via acid catalysis.
• Authors of publication: Kumar Boominathan, Siva Senthil; Reddy, Mutra Mohana; Hou, Ruei-Jhih; Chen, Hui-Fen; Wang, Jeh-Jeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1872 - 1875
• a: 8.8691 ± 0.0004 Å
• b: 9.8046 ± 0.0005 Å
• c: 12.4019 ± 0.0006 Å
• α: 99.836 ± 0.002°
• β: 102.889 ± 0.002°
• γ: 94.239 ± 0.002°
• Cell volume: 1028.75 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No