Information card for entry 7220927

Structure parameters

• Formula: C26 H29 Cl3 N4 O3 S
• Calculated formula: C26 H29 Cl3 N4 O3 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)N1Cc2ccccc2NC1c1cccnc1NC(=O)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: Controlling ring-chain tautomerism through steric hindrance
• Authors of publication: García-Deibe, Ana M.; Portela-García, Cristina; Fondo, Matilde; Sanmartin, Jesus
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.0744 ± 0.0008 Å
• b: 11.5179 ± 0.0008 Å
• c: 13.2903 ± 0.0009 Å
• α: 64.902 ± 0.004°
• β: 84.007 ± 0.005°
• γ: 87.326 ± 0.005°
• Cell volume: 1388.91 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No