Information card for entry 7243124

Structure parameters

• Formula: C17 H14 O2 S
• Calculated formula: C17 H14 O2 S
• SMILES: S1c2c([C@@H]3[C@@](c4ccccc4)(C(=O)OC)[C@H]13)cccc2.S1c2c([C@H]3[C@](c4ccccc4)(C(=O)OC)[C@@H]13)cccc2
• Title of publication: Catalyst-free, scalable heterocyclic flow photocyclopropanation
• Authors of publication: Klöpfer, Viktor; Eckl, Robert; Floß, Johannes; Roth, Philippe M. C.; Reiser, Oliver; Barham, Joshua P.
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 17
• Pages of publication: 6366 - 6372
• a: 11.6106 ± 0.0003 Å
• b: 16.0508 ± 0.0003 Å
• c: 7.5624 ± 0.0002 Å
• α: 90°
• β: 104.79 ± 0.002°
• γ: 90°
• Cell volume: 1362.63 ± 0.06 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No