Information card for entry 8107074

Structure parameters

• Formula: C21 H29 N3 S
• Calculated formula: C21 H29 N3 S
• SMILES: S=C(NC12CC3CC(C1)CC(C2)C3)N1CCN(CC1)c1ccccc1
• Title of publication: Crystal structure of N-(adamantan-1-yl)-4-phenylpiperazine-1-carbothioamide, C21H29N3S
• Authors of publication: Al-Abdullah, Ebtehal S.; Ghabbour, Hazem A.; Alkahtani, Hamad M.; Al-Tamimi, Abdul-Malek S.; El-Emam, Ali A.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 991 - 993
• a: 9.8658 ± 0.0007 Å
• b: 11.7298 ± 0.0009 Å
• c: 31.96 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3698.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No