Information card for entry 7156275

Structure parameters

• Formula: C31 H27 N3 O4 S
• Calculated formula: C31 H27 N3 O4 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: 11.8735 ± 0.0003 Å
• b: 18.6709 ± 0.0004 Å
• c: 11.878 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2633.22 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No