Information card for entry 4026232

Structure parameters

• Formula: C19 H27 N3 O0
• Calculated formula: C19 H27 N3
• SMILES: n1(c(NC2CCCCC2)nc2c1cccc2)C1CCCCC1
• Title of publication: A Protocol to 2-Aminobenzimidazoles via Copper-Catalyzed Cascade Addition and Cyclization of o-Haloanilines and Carbodiimides
• Authors of publication: Fei Wang; Shangjun Cai; Qian Liao; Chanjuan Xi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3174 - 3180
• a: 13.1671 ± 0.0019 Å
• b: 13.1671 ± 0.0019 Å
• c: 19.597 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3397.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No