Information card for entry 2022289

Structure parameters

• Common name: 1-Benzoyl-3-<i>o</i>-bromophenylthiourea
• Chemical name: 1-Benzoyl-3-(2-bromophenyl)thiourea
• Formula: C14 H11 Br N2 O S
• Calculated formula: C14 H11 Br N2 O S
• SMILES: Brc1c(NC(=S)NC(=O)c2ccccc2)cccc1
• Title of publication: The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
• Authors of publication: Rosiak, Damian; Okuniewski, Andrzej; Chojnacki, Jarosław
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 11 - 19
• a: 3.9592 ± 0.0004 Å
• b: 15.142 ± 0.002 Å
• c: 22.25 ± 0.002 Å
• α: 90°
• β: 95.183 ± 0.008°
• γ: 90°
• Cell volume: 1328.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes