Information card for entry 1518404

Structure parameters

• Formula: C15 H21 N3 O2
• Calculated formula: C15 H21 N3 O2
• SMILES: CC(=O)Oc1cc2c(cc1)nc(n2C(C)C)NC(C)C
• Title of publication: Oxidant-switchable selective synthesis of 2-aminobenzimidazoles via C-H amination/acetoxylation of guanidines.
• Authors of publication: Chi, Yue; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6274 - 6277
• a: 16.8144 ± 0.0015 Å
• b: 9.3105 ± 0.0008 Å
• c: 9.4113 ± 0.0007 Å
• α: 90°
• β: 98.4 ± 0.007°
• γ: 90°
• Cell volume: 1457.5 ± 0.2 ų
• Cell temperature: 100 ± 0.18 K
• Ambient diffraction temperature: 100 ± 0.18 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: 0.0916
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No