Information card for entry 2020700

Structure parameters

• Chemical name: <i>N</i>-[(2-Hydroxypropyl)carbamothioyl]benzamide
• Formula: C11 H14 N2 O2 S
• Calculated formula: C11 H14 N2 O2 S
• SMILES: S=C(NC(=O)c1ccccc1)NCC(C)O
• 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: 22.415 ± 0.0017 Å
• b: 8.1479 ± 0.0005 Å
• c: 13.4592 ± 0.0009 Å
• α: 90°
• β: 102.618 ± 0.007°
• γ: 90°
• Cell volume: 2398.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes