Information card for entry 4134468

Structure parameters

• Formula: C11 H9 Cl S
• Calculated formula: C11 H9 Cl S
• SMILES: c1(cc2ccccc2s1)[C@@H]1[C@H](C1)Cl
• Title of publication: Photocatalyzed Diastereoselective Isomerization of Cinnamyl Chlorides to Cyclopropanes.
• Authors of publication: Xu, Bin; Troian-Gautier, Ludovic; Dykstra, Ryan; Martin, Robert T.; Gutierrez, Osvaldo; Tambar, Uttam K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 6206 - 6215
• a: 8.353 ± 0.0004 Å
• b: 5.8263 ± 0.0002 Å
• c: 10.678 ± 0.0004 Å
• α: 90°
• β: 109.178 ± 0.005°
• γ: 90°
• Cell volume: 490.83 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No