Information card for entry 2020699

Structure parameters

• Chemical name: <i>N</i>-[(3,4-Dimethoxyphenyl)carbamothioyl]benzamide
• Formula: C16 H16 N2 O3 S
• Calculated formula: C16 H16 N2 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)Nc1cc(c(cc1)OC)OC
• Title of publication: Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
• Authors of publication: Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław; Becker, Barbara
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 52 - 56
• a: 6.545 ± 0.0004 Å
• b: 9.3526 ± 0.0006 Å
• c: 12.782 ± 0.0008 Å
• α: 94.047 ± 0.005°
• β: 93.143 ± 0.005°
• γ: 95.735 ± 0.005°
• Cell volume: 775.05 ± 0.08 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: 0.109
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes