Information card for entry 2207395

Structure parameters

• Chemical name: 8-Butylamino-1,2,5-trimethyl-7-p-tolyl-3-thia-4,7,9- triazacyclopenta[a]naphthalen-6(7H)-one
• Formula: C23 H26 N4 O S
• Calculated formula: C23 H26 N4 O S
• SMILES: Cc1c(C)sc2c1c1c(c(C)n2)c(=O)n(c(n1)NCCCC)c1ccc(C)cc1
• Title of publication: 8-Butylamino-1,2,5-trimethyl-7-<i>p</i>-tolyl-3-thia-4,7,9-triazacyclopenta[<i>a</i>]naphthalen-6(7<i>H</i>)-one
• Authors of publication: Cui, Ze-Ping; Liu, Jian-Chao; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3642 - o3644
• a: 21.5659 ± 0.0019 Å
• b: 9.0711 ± 0.0008 Å
• c: 22.646 ± 0.002 Å
• α: 90°
• β: 109.746 ± 0.002°
• γ: 90°
• Cell volume: 4169.7 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes