Information card for entry 2013954

Structure parameters

• Chemical name: N-{2-[(3,5-Di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl}- N-(5,7-dinitroquinolin-8-yl)-1-phenylmethanesulfonamide
• Formula: C36 H35 N5 O7 S
• Calculated formula: C36 H35 N5 O7 S
• SMILES: S(=O)(=O)(N(c1c(N(=O)=O)cc(N(=O)=O)c2cccnc12)c1c(N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)cccc1)Cc1ccccc1
• Title of publication: <i>N</i>-{2-[(3,5-Di-<i>tert</i>-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl}-<i>N</i>-(5,7-dinitroquinolin-8-yl)-1-phenylmethanesulfonamide: the nature of intramolecular shortened contacts
• Authors of publication: Borbulevych, Oleg Ya.; Kurbatov, Sergey V.; Borisenko, Sergey N.; Olekhnovich, Lev P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o235 - o238
• a: 12.227 ± 0.004 Å
• b: 12.936 ± 0.003 Å
• c: 21.51 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3402.2 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes