Information card for entry 7156274

Structure parameters

• Formula: C26 H24 N2 O5 S
• Calculated formula: C26 H24 N2 O5 S
• Title of publication: On the dual reactivity of a Janus-type mesoionic dipole: experiments and theoretical validation.
• Authors of publication: de la Concepción, Juan García; Ávalos, Martín; Cintas, Pedro; Jiménez, José L; Light, Mark E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 4778 - 4783
• a: 10.5259 ± 0.0011 Å
• b: 10.5345 ± 0.0011 Å
• c: 10.834 ± 0.0011 Å
• α: 91.068 ± 0.006°
• β: 104.536 ± 0.007°
• γ: 100.359 ± 0.007°
• Cell volume: 1141.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1098
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No