Information card for entry 4125908

Structure parameters

• Formula: C16 H27 N3 S2
• Calculated formula: C16 H27 N3 S2
• SMILES: S=C1C(=C(N[C@@H]2CCCC[C@H]2N(C)C)C1=S)NC(C)(C)C
• Title of publication: Development of Chiral, Bifunctional Thiosquaramides: Enantioselective Michael Additions of Barbituric Acids to Nitroalkenes.
• Authors of publication: Rombola, Michael; Sumaria, Chintan S.; Montgomery, Thomas D.; Rawal, Viresh H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5297 - 5300
• a: 9.6429 ± 0.0002 Å
• b: 18.4345 ± 0.0004 Å
• c: 20.8434 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3705.17 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No