Information card for entry 2214692

Structure parameters

• Chemical name: (4-Oxo-3,4-dihydroquinazolin-3-yl)methyl piperidine-1-carbodithioate
• Formula: C15 H17 N3 O S2
• Calculated formula: C15 H17 N3 O S2
• SMILES: c12ccccc1ncn(c2=O)CSC(=S)N1CCCCC1
• Title of publication: (4-Oxo-3,4-dihydroquinazolin-3-yl)methyl piperidine-1-carbodithioate
• Authors of publication: Nengfang She; Wei Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3617 - o3617
• a: 11.0217 ± 0.0012 Å
• b: 8.4199 ± 0.0009 Å
• c: 17.2294 ± 0.0019 Å
• α: 90°
• β: 108.354 ± 0.002°
• γ: 90°
• Cell volume: 1517.6 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes