Information card for entry 4516927

Structure parameters

• Formula: C17 H19 N3 O6 S
• Calculated formula: C17 H19 N3 O6 S
• SMILES: S(C)(C)=O.c1(ccc(cc1)N(=O)=O)NC(=O)Nc1ccc(C(=O)OC)cc1
• Title of publication: Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide.
• Authors of publication: Tarai, Arup; Baruah, Jubaraj B.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 6991 - 7001
• a: 8.2476 ± 0.0016 Å
• b: 9.157 ± 0.0017 Å
• c: 13.002 ± 0.003 Å
• α: 80.729 ± 0.015°
• β: 80.544 ± 0.014°
• γ: 80.501 ± 0.014°
• Cell volume: 946.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.128
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No