Information card for entry 7156200

Structure parameters

• Formula: C14 H12 N2 O S2
• Calculated formula: C14 H12 N2 O S2
• Title of publication: Mechanistic studies of 1,3-dipolar cycloadditions of bicyclic thioisomünchnones with alkenes. A computational rationale focused on donor-acceptor interactions.
• Authors of publication: García de la Concepción, Juan; 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: 18
• Pages of publication: 3438 - 3452
• a: 5.6439 ± 0.0003 Å
• b: 10.3733 ± 0.0003 Å
• c: 11.1733 ± 0.0004 Å
• α: 88.811 ± 0.003°
• β: 76.205 ± 0.004°
• γ: 88.281 ± 0.003°
• Cell volume: 634.93 ± 0.05 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: 0.0341
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No