Information card for entry 7131055

Structure parameters

• Formula: C18 H19 Cl N4
• Calculated formula: C18 H19 Cl N4
• SMILES: Clc1cc(c(cc1)c1ncnc2c1ncn2CC(C)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: 9.4208 ± 0.0003 Å
• b: 10.0653 ± 0.0003 Å
• c: 10.3448 ± 0.0003 Å
• α: 65.854 ± 0.003°
• β: 83.509 ± 0.003°
• γ: 69.754 ± 0.003°
• Cell volume: 839.33 ± 0.05 ų
• Cell temperature: 299.7 ± 0.5 K
• Ambient diffraction temperature: 299.8 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0307
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No