Information card for entry 2212928

Structure parameters

• Chemical name: (4-Oxo-3,4-dihydroquinazolin-3-yl)methyl pyrrolidine-1-carbodithioate
• Formula: C14 H15 N3 O S2
• Calculated formula: C14 H15 N3 O S2
• SMILES: c1cccc2c1c(=O)n(cn2)CSC(=S)N1CCCC1
• Title of publication: (4-Oxo-3,4-dihydroquinazolin-3-yl)methyl pyrrolidine-1-carbodithioate
• Authors of publication: Li-li Jiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1985 - o1986
• a: 4.6686 ± 0.0005 Å
• b: 12.4808 ± 0.0014 Å
• c: 13.4147 ± 0.0015 Å
• α: 66.185 ± 0.002°
• β: 86.088 ± 0.002°
• γ: 88.898 ± 0.002°
• Cell volume: 713.4 ± 0.14 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes