Information card for entry 7156008

Structure parameters

• Formula: C12 H8 I N S
• Calculated formula: C12 H8 I N S
• SMILES: Ic1c2cc3c(nc2sc1)ccc(c3)C
• Title of publication: Synthesis of thieno[2,3-b]quinoline and selenopheno[2,3-b]quinoline derivatives via iodocyclization reaction and a DFT mechanistic study.
• Authors of publication: Sonawane, Amol D.; Garud, Dinesh R.; Udagawa, Taro; Koketsu, Mamoru
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 245 - 255
• a: 14.189 ± 0.014 Å
• b: 4.122 ± 0.004 Å
• c: 19.078 ± 0.019 Å
• α: 90°
• β: 96.17 ± 0.012°
• γ: 90°
• Cell volume: 1109.4 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No