Information card for entry 7131054

Structure parameters

• Formula: C22 H23 Cl N O2 Rh
• Calculated formula: C22 H23 Cl N O2 Rh
• SMILES: [Rh]12345(Cl)([n]6c(c7c1c1OCOc1cc7)cccc6)[c]1([c]4([c]3([c]2([c]51C)C)C)C)C
• Title of publication: <i>N</i>-Allylbenzimidazole as a strategic surrogate in Rh-catalyzed stereoselective <i>trans</i>-propenylation of aryl C(sp²)-H bond.
• Authors of publication: Biswal, Pragati; Nanda, Tanmayee; Banjare, Shyam Kumar; Mohanty, Smruti Ranjan; Mishra, Ranjit; Ravikumar, Ponneri C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 59
• Journal issue: 2
• Pages of publication: 199 - 202
• a: 15.7955 ± 0.0001 Å
• b: 7.5935 ± 0.0001 Å
• c: 15.8555 ± 0.0001 Å
• α: 90°
• β: 91.397 ± 0.001°
• γ: 90°
• Cell volume: 1901.19 ± 0.03 ų
• Cell temperature: 299.7 ± 0.3 K
• Ambient diffraction temperature: 299.7 ± 0.3 K
• Number of distinct elements: 6
• 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: 0.0251
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No