Information card for entry 2230984

Structure parameters

• Chemical name: 5'-Methylsulfanyl-4'-oxo-7'-phenyl-3',4'-dihydro-1'<i>H</i>- spiro[cyclohexane-1,2'-quinazoline]-8'-carbonitrile dimethylformamide monosolvate
• Formula: C24 H28 N4 O2 S
• Calculated formula: C24 H28 N4 O2 S
• SMILES: S(c1c2C(=O)NC3(Nc2c(c(c1)c1ccccc1)C#N)CCCCC3)C.N(C=O)(C)C
• Title of publication: 5'-Methylsulfanyl-4'-oxo-7'-phenyl-3',4'-dihydro-1'<i>H</i>-spiro[cyclohexane-1,2'-quinazoline]-8'-carbonitrile dimethylformamide monosolvate
• Authors of publication: Liu, Xuan; Shi, Daxin; Tang, Jianhong; Yang, Deli; Li, Jiarong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2016
• a: 9.415 ± 0.003 Å
• b: 10.615 ± 0.003 Å
• c: 12.037 ± 0.003 Å
• α: 95.092 ± 0.003°
• β: 98.156 ± 0.004°
• γ: 109.833 ± 0.003°
• Cell volume: 1108 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes