Information card for entry 8105918

Structure parameters

• Formula: C22 H29 Br N2 O S
• Calculated formula: C22 H29 Br N2 O S
• SMILES: Brc1ccc(CSC(=N\C23CC4CC(C2)CC(C3)C4)/N2CCOCC2)cc1
• Title of publication: Crystal structure of 4-bromobenzyl (Z)-N-(adamantan-1-yl)morpholine-4-carbothioimidate, C22H29BrN2OS
• Authors of publication: Al-Ghulikah, Hanan A.; Ghabbour, Hazem A.; Tiekink, Edward R.T.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1001 - 1003
• a: 7.1722 ± 0.0003 Å
• b: 10.235 ± 0.0004 Å
• c: 14.8756 ± 0.0006 Å
• α: 73.607 ± 0.002°
• β: 84.702 ± 0.001°
• γ: 88.721 ± 0.001°
• Cell volume: 1043.11 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No