Information card for entry 4026412

Structure parameters

• Formula: C20 H15 Cl N2
• Calculated formula: C20 H15 Cl N2
• SMILES: Clc1ccc2c(c1)nc(c1ccccc1)n2Cc1ccccc1
• Title of publication: Copper-Mediated Synthesis of Substituted 2-Aryl-N-benzylbenzimidazoles and 2-Arylbenzoxazoles via C-H Functionalization/C-N/C-O Bond Formation
• Authors of publication: Murali Mohan Guru; Md Ashif Ali; Tharmalingam Punniyamurthy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5295 - 5308
• a: 6.292 ± 0.0003 Å
• b: 17.3537 ± 0.0009 Å
• c: 14.9263 ± 0.0007 Å
• α: 90°
• β: 91.041 ± 0.002°
• γ: 90°
• Cell volume: 1629.53 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0589
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No