Information card for entry 4030595

Structure parameters

• Formula: C14 H11 Br N2
• Calculated formula: C14 H11 Br N2
• SMILES: Brc1ccc2[nH]c(nc2c1)c1ccc(C)cc1
• Title of publication: Copper(I)-Catalyzed Regioselective Amination of N-Aryl Imines Using TMSN3 and TBHP: A Route to Substituted Benzimidazoles.
• Authors of publication: Mahesh, Devulapally; Sadhu, Pradeep; Punniyamurthy, Tharmalingam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1644 - 1650
• a: 9.605 ± 0.0003 Å
• b: 9.8138 ± 0.0003 Å
• c: 13.498 ± 0.0004 Å
• α: 92.198 ± 0.002°
• β: 101.769 ± 0.002°
• γ: 90.037 ± 0.002°
• Cell volume: 1244.63 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0772
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No