Information card for entry 8104775

Structure parameters

• Common name: ethyl 2-(3-benzoylthioureido)propanoate
• Chemical name: ethyl 2-methyl-4-thio-6-oxo-6-phenyl-3,5-diazahexanoate
• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• Title of publication: Crystal structure of ethyl-2-(3-benzoylthioureido)propanoate, C13H16N2O3S
• Authors of publication: Chong, Yan Yi; Mark-Lee, Wun Fui; Mohamed Tahir, Mohamed Ibrahim; Kassim, Mohammad B.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 3
• Pages of publication: 591 - 593
• a: 8.1998 ± 0.0004 Å
• b: 9.132 ± 0.0004 Å
• c: 10.7062 ± 0.0006 Å
• α: 106.183 ± 0.005°
• β: 111.506 ± 0.005°
• γ: 97.589 ± 0.004°
• Cell volume: 691.27 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No