Information card for entry 8107086

Structure parameters

• Formula: C17 H21 Br N2 S
• Calculated formula: C17 H21 Br N2 S
• SMILES: Brc1ccc(NC(=S)NC23CC4CC(C3)CC(C2)C4)cc1
• Title of publication: Crystal structure of 1-(adamantan-1-yl)-3-(4-bromophenyl)thiourea, C17H21BrN2S
• Authors of publication: Al-Omary, Fatmah A. M.; Al-Rasheed, Lamees S.; Ghabbour, Hazem A.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1033 - 1035
• a: 17.0675 ± 0.0007 Å
• b: 8.3422 ± 0.0003 Å
• c: 22.597 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3217.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No