Information card for entry 2231430

Structure parameters

• Chemical name: 1-Benzoyl-3-[3-cyano-8-methyl-4-(1-methyl-1<i>H</i>-pyrrol-2-yl)- 5,6,7,8-tetrahydroquinolin-2-yl]thiourea
• Formula: C24 H23 N5 O S
• Calculated formula: C24 H23 N5 O S
• SMILES: N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1c1cccn1C)CCCC2C
• Title of publication: 1-Benzoyl-3-[3-cyano-8-methyl-4-(1-methyl-1<i>H</i>-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]thiourea
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Youbi, Abdulrahman O.; Alamry, Khalid A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2430
• a: 9.7072 ± 0.0004 Å
• b: 10.4928 ± 0.0005 Å
• c: 11.8828 ± 0.0005 Å
• α: 82.245 ± 0.004°
• β: 84.263 ± 0.003°
• γ: 63.671 ± 0.004°
• Cell volume: 1073.76 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes