Information card for entry 2214608

Structure parameters

• Chemical name: N-[N-(4-Methylbenzoyl)carbamothioyl]glycine
• Formula: C11 H12 N2 O3 S
• Calculated formula: C11 H12 N2 O3 S
• SMILES: S=C(NC(=O)c1ccc(cc1)C)NCC(=O)O
• Title of publication: <i>N</i>-[<i>N</i>-(4-Methylbenzoyl)carbamothioyl]glycine
• Authors of publication: Yusof, M. Sukeri M.; Roslan, Rohayati; Kadir, Maisara A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3591 - o3591
• a: 11.664 ± 0.003 Å
• b: 8.59 ± 0.002 Å
• c: 12.962 ± 0.003 Å
• α: 90°
• β: 113.917 ± 0.004°
• γ: 90°
• Cell volume: 1187.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes