Information card for entry 1516782

Structure parameters

• Formula: C31 H22 N2 O3 S2
• Calculated formula: C31 H22 N2 O3 S2
• SMILES: N1C(=O)C(c2c1cccc2)=C1SC(=NS(=O)(=O)c2ccc(cc2)C)C(=C1c1ccccc1)c1ccccc1
• Title of publication: Copper(I)-Catalyzed Multicomponent Reaction Providing a New Access to Fully Substituted Thiophene Derivatives.
• Authors of publication: Jiang, Bo; Tu, Xing-Jun; Wang, Xue; Tu, Shu-Jiang; Li, Guigen
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3656
• a: 14.552 ± 0.0015 Å
• b: 9.7511 ± 0.0011 Å
• c: 19.559 ± 0.002 Å
• α: 90°
• β: 105.499 ± 0.002°
• γ: 90°
• Cell volume: 2674.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1695
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No