Information card for entry 7156762

Structure parameters

• Formula: C12 H9 Cl O2 S2
• Calculated formula: C12 H9 Cl 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: 7.2227 ± 0.0009 Å
• b: 8.8688 ± 0.0011 Å
• c: 9.7985 ± 0.0013 Å
• α: 72.745 ± 0.002°
• β: 86.41 ± 0.003°
• γ: 77 ± 0.002°
• Cell volume: 584.04 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No