Information card for entry 2214931

Structure parameters

• Chemical name: 2-[3-(2-Methylbenzoyl)thioureido]-3-phenylpropionic acid
• Formula: C18 H18 N2 O3 S
• Calculated formula: C18 H18 N2 O3 S
• SMILES: S=C(NC(=O)c1c(cccc1)C)N[C@H](C(=O)O)Cc1ccccc1
• Title of publication: 2-[3-(2-Methylbenzoyl)thioureido]-3-phenylpropionic acid
• Authors of publication: Yusof, M. Sukeri M.; Aziz, Zurina A.; Kadir, Maisara A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3676 - o3676
• a: 7.4377 ± 0.0016 Å
• b: 24.554 ± 0.005 Å
• c: 9.385 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1713.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes