Information card for entry 8106567

Structure parameters

• Formula: C24 H27 Cl N2 S
• Calculated formula: C24 H27 Cl N2 S
• SMILES: Clc1cc(/N=C(SCc2ccccc2)/NC23CC4CC(C2)CC(C3)C4)ccc1
• Title of publication: Crystal structure of (Z)-3-(adamantan-1-yl)-1-(3-chlorophenyl)-S-benzylisothiourea, C24H27ClN2S
• Authors of publication: El-Emam, Ali A.; Al-Omary, Fatmah A. M.; Al-Rasheed, Lamees S.; Ghabbour, Hazem A.; Al-Abdullah, Ebtehal S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 453 - 456
• a: 7.167 ± 0.0003 Å
• b: 12.2734 ± 0.0006 Å
• c: 13.156 ± 0.0006 Å
• α: 109.605 ± 0.002°
• β: 96.515 ± 0.002°
• γ: 97.312 ± 0.002°
• Cell volume: 1066.08 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No