Information card for entry 1556023

Structure parameters

• Formula: C11 H13 N S2
• Calculated formula: C11 H13 N S2
• SMILES: c1(ccc(cc1)C)N1[C@@H]2CS[C@H]1CS2.c1(ccc(cc1)C)N1[C@H]2CS[C@@H]1CS2
• Title of publication: I₂-Promoted Povarov-Type Reaction Using 1,4-Dithane-2,5-diol as an Ethylene Surrogate: Formal [4 + 2] Synthesis of Quinolines.
• Authors of publication: Wu, Xia; Geng, Xiao; Zhao, Peng; Zhang, Jingjing; Gong, Xingxing; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1550 - 1553
• a: 9.9321 ± 0.0016 Å
• b: 22.705 ± 0.004 Å
• c: 19.824 ± 0.003 Å
• α: 90°
• β: 98.538 ± 0.003°
• γ: 90°
• Cell volume: 4420.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No