Information card for entry 7061253

Structure parameters

• Formula: C19 H12 Cl N O S
• Calculated formula: C19 H12 Cl N O S
• SMILES: Clc1ccc(c2cc3SC=Cn3c2C(=O)c2ccccc2)cc1
• Title of publication: Oxidative [3+2]-annulation of nitroalkenes and azolium ylides in the presence of Cu(ii): efficient synthesis of [5,5]-annulated N-fused heterocycles
• Authors of publication: Motornov, Vladimir A.; Tabolin, Andrey A.; Ioffe, Sema L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 4134 - 4141
• a: 7.3208 ± 0.0002 Å
• b: 9.0728 ± 0.0002 Å
• c: 12.5495 ± 0.0003 Å
• α: 73.212 ± 0.001°
• β: 81.338 ± 0.001°
• γ: 73.194 ± 0.001°
• Cell volume: 761.88 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No