Information card for entry 8106488

Structure parameters

• Formula: C14 H18 N4 O S
• Calculated formula: C14 H18 N4 O S
• SMILES: s1c2CCCCc2c2c1nc(n(/N=C/N(C)C)c2=O)C
• Title of publication: Crystal structure of N,N-dimethyl-N′-(2-methyl-4-oxo-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)formimidamide, C14H18N4OS
• Authors of publication: Al-Jaeed, Nada; Lahsasni, Siham; Ghabbour, Hazem A.; El-Sayed, Nahed N. E.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 217 - 219
• a: 15.479 ± 0.004 Å
• b: 13.203 ± 0.003 Å
• c: 7.3147 ± 0.0017 Å
• α: 90°
• β: 99.385 ± 0.007°
• γ: 90°
• Cell volume: 1474.9 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No