Information card for entry 7220926

Structure parameters

• Formula: C25 H28 N4 O3 S
• Calculated formula: C25 H28 N4 O3 S
• SMILES: S(=O)(=O)(N1Cc2ccccc2NC1c1c(nccc1)NC(=O)C(C)(C)C)c1ccc(C)cc1
• 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: 8.7401 ± 0.0012 Å
• b: 10.3466 ± 0.0013 Å
• c: 12.778 ± 0.0018 Å
• α: 91.204 ± 0.006°
• β: 91.18 ± 0.006°
• γ: 91.168 ± 0.005°
• Cell volume: 1154.8 ± 0.3 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: 0.1155
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1831
• 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: Yes
• Has Fobs: No