Information card for entry 7220925

Structure parameters

• Formula: C21 H20 N2 O4 S
• Calculated formula: C21 H20 N2 O4 S
• 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: 8.979 ± 0.004 Å
• b: 10.358 ± 0.005 Å
• c: 12.109 ± 0.006 Å
• α: 68.918 ± 0.005°
• β: 67.153 ± 0.004°
• γ: 88.425 ± 0.006°
• Cell volume: 960.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No