Information card for entry 2208357

Structure parameters

• Chemical name: 3-(1H-Indol-3-yl)-2-[3-(4-methoxybenzoyl)thioureido]propionic acid
• Formula: C20 H19 N3 O4 S
• Calculated formula: C20 H19 N3 O4 S
• SMILES: S=C(NC(=O)c1ccc(OC)cc1)NC(Cc1c2ccccc2[nH]c1)C(=O)O
• Title of publication: 3-(1<i>H</i>-Indol-3-yl)-2-[3-(4-methoxybenzoyl)thioureido]propionic acid
• Authors of publication: Ngah, Nurziana; Dariman, Najihah; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1025 - o1027
• a: 18.247 ± 0.004 Å
• b: 14.083 ± 0.003 Å
• c: 14.736 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3786.7 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes