Information card for entry 7156767

Structure parameters

• Formula: C21 H22 N2 O2 S2
• Calculated formula: C21 H22 N2 O2 S2
• Title of publication: Photorearrangement of dihetarylethenes as a tool for the benzannulation of heterocycles.
• Authors of publication: Lvov, Andrey G.; Kavun, Alexey M.; Kachala, Vadim V.; Lyssenko, Konstantin A.; Shirinian, Valerii Z.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 4990 - 5000
• a: 8.7979 ± 0.0018 Å
• b: 24.844 ± 0.005 Å
• c: 9.454 ± 0.0019 Å
• α: 90°
• β: 111.09 ± 0.03°
• γ: 90°
• Cell volume: 1928 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No