Information card for entry 4126159

Structure parameters

• Formula: C25 H20 Cl N3 O5
• Calculated formula: C25 H20 Cl N3 O5
• SMILES: ClC1(C(=O)N(C(=O)N(c2ccccc2)C1=O)c1ccccc1)[C@@H](CN(=O)=O)c1ccc(cc1)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: 11.5579 ± 0.0003 Å
• b: 13.5603 ± 0.0004 Å
• c: 14.1952 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2224.79 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0235
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No