Information card for entry 1523944

Structure parameters

• Formula: C32 H30 N2 O4 S4
• Calculated formula: C32 H30 N2 O4 S4
• SMILES: S(C1=CN(S(=O)(=O)c2ccc(cc2)C)C(Sc2ccccc2)(CC1)/C=N/S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Tandem 1,2-sulfur migration and (aza)-Diels‒Alder reaction of β-thio-α-diazoimines: rhodium catalyzed synthesis of (fused)-polyhydropyridines, and cyclohexenes
• Authors of publication: Yadagiri, Dongari; Anbarasan, Pazhamalai
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5847
• a: 11.2966 ± 0.0002 Å
• b: 12.1022 ± 0.0003 Å
• c: 12.7036 ± 0.0003 Å
• α: 85.244 ± 0.001°
• β: 70.619 ± 0.001°
• γ: 77.661 ± 0.001°
• Cell volume: 1600.36 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No