Information card for entry 7116338

Structure parameters

• Formula: C16 H13 N S
• Calculated formula: C16 H13 N S
• SMILES: s1c2n(c3ccccc3c2c2c1cc(cc2)C)C
• Title of publication: Palladium-catalyzed benzothieno[2,3-b]indole formation via dehydrative-dehydrogenative double C-H sulfuration using sulfur powder, indoles and cyclohexanones
• Authors of publication: Yunfeng Liao; Yi Peng; Hongrui Qi; Guo-Jun Deng; Hang Gonga; Chao-Jun Li
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1031
• a: 5.7076 ± 0.0011 Å
• b: 20.718 ± 0.004 Å
• c: 21.125 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2498 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.304
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No