Information card for entry 1569605

Structure parameters

• Formula: C10 H10 Cl N O
• Calculated formula: C10 H10 Cl N O
• SMILES: c1(ccc2CCC(=O)N(C)c2c1)Cl
• Title of publication: Rhodium(i)-catalyzed cascade C(sp²)-H bond alkylation - amidation of anilines: phosphorus as traceless directing group.
• Authors of publication: Peng, Marie; Ari, Denis; Roisnel, Thierry; Doucet, Henri; Soulé, Jean-François
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 9055 - 9062
• a: 10.4075 ± 0.0013 Å
• b: 6.8598 ± 0.0008 Å
• c: 12.7321 ± 0.0015 Å
• α: 90°
• β: 101.95 ± 0.006°
• γ: 90°
• Cell volume: 889.29 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No