Information card for entry 7119432

Structure parameters

• Formula: C21 H19 N O2 S
• Calculated formula: C21 H19 N O2 S
• SMILES: S1C(c2ccccc2)C(=C(c2c3c(n(c12)C)cccc3)C)C(=O)OC
• Title of publication: Access to thiopyrano[2,3-b]indole via tertiary amine-catalyzed formal (3+3) annulations of β'-acetoxy allenoates with indoline-2-thiones.
• Authors of publication: Ni, Chunjie; Zhang, Yuwen; Hou, Yading; Tong, Xiaofeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 2567 - 2570
• a: 7.754 ± 0.003 Å
• b: 10.149 ± 0.005 Å
• c: 11.964 ± 0.005 Å
• α: 97.693 ± 0.009°
• β: 108.065 ± 0.008°
• γ: 95.123 ± 0.009°
• Cell volume: 878.5 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No