Information card for entry 7229391

Structure parameters

• Formula: C17 H13 N S
• Calculated formula: C17 H13 N S
• SMILES: s1c(cc2c3c(n(c12)C)cccc3)c1ccccc1
• Title of publication: Solvent-controlled highly regio-selective thieno[2,3-b]indole formation under metal-free conditions
• Authors of publication: Deng, Guo-Jun; Ni, Penghui; Li, Bin; Huang, Huawen; Xiao, Fuhong
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 5.4797 ± 0.0004 Å
• b: 9.567 ± 0.0007 Å
• c: 24.6309 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1291.26 ± 0.16 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No