Information card for entry 2235011

Structure parameters

• Chemical name: Ethyl 2-methyl-6-(propan-2-ylamino)-4-sulfanylidene-3<i>H</i>,11<i>H</i>- pyrimido[1,6-<i>c</i>]quinazoline-1-carboxylate
• Formula: C18 H22 N4 O2 S
• Calculated formula: C18 H22 N4 O2 S
• SMILES: c12ccccc1N=C(NC(C)C)N1C2C(=C(C)NC1=S)C(=O)OCC
• Title of publication: Ethyl 2-methyl-6-(propan-2-ylamino)-4-sulfanylidene-3<i>H</i>,11<i>H</i>-pyrimido[1,6-<i>c</i>]quinazoline-1-carboxylate
• Authors of publication: Li, Hong-Xia; Song, Yu-Su; Qu, Yong-nian; Lu, Jiang-Bing; Wang, Hong-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1821
• a: 9.4128 ± 0.0003 Å
• b: 10.5636 ± 0.0005 Å
• c: 19.2052 ± 0.0006 Å
• α: 90°
• β: 102.347 ± 0.001°
• γ: 90°
• Cell volume: 1865.46 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1393
• 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