Information card for entry 1543256

Structure parameters

• Chemical name: Ethyl 13-(4-chlorophenyl)-11-methyl-6-oxo-5-phenyl-8-thia-3,4,5,10-tetraazatricyclo[7.4.0.0^2,7^]trideca-1(9),2(7),3,10,12-pentaene-12-carboxylate
• Formula: C24 H17 Cl N4 O3 S
• Calculated formula: C24 H17 Cl N4 O3 S
• SMILES: Clc1ccc(c2c(c(nc3sc4c(nnn(c4=O)c4ccccc4)c23)C)C(=O)OCC)cc1
• Title of publication: Ethyl 13-(4-chlorophenyl)-11-methyl-6-oxo-5-phenyl-8-thia-3,4,5,10-tetraazatricyclo[7.4.0.0^2,7^]trideca-1(9),2(7),3,10,12-pentaene-12-carboxylate
• Authors of publication: Al-Taifi, Elham A.; Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160701
• a: 11.8562 ± 0.0003 Å
• b: 7.1984 ± 0.0002 Å
• c: 25.4331 ± 0.0005 Å
• α: 90°
• β: 101.045 ± 0.001°
• γ: 90°
• Cell volume: 2130.4 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes