Information card for entry 8106477

Structure parameters

• Formula: C28 H34 Br N3 S
• Calculated formula: C28 H34 Br N3 S
• SMILES: Brc1ccc(CS/C(=N\C23CC4CC(C2)CC(C3)C4)N2CCN(CC2)c2ccccc2)cc1
• Title of publication: Crystal structure of 4-bromobenzyl (Z)-N′-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioimidate, C28H34BrN3S
• Authors of publication: Al-Wahaibi, Lamya H.; Hassan, Hanan M.; Abo-Kamar, Amal M.; Ghabbour, Hazem A.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 189 - 191
• a: 10.4529 ± 0.0008 Å
• b: 11.8724 ± 0.001 Å
• c: 21.38 ± 0.0019 Å
• α: 90°
• β: 101.864 ± 0.003°
• γ: 90°
• Cell volume: 2596.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1332
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No