Information card for entry 1543780

Structure parameters

• Chemical name: 2-(4-methoxy-2,3-dimethylphenyl)-1H-benzo[d]imidazole, Water
• Formula: C16 H17 N2 O1.5
• Calculated formula: C16 H17 N2 O1.5
• SMILES: O.c1cccc2c1nc(c1c(c(c(OC)cc1)C)C)[nH]2
• Title of publication: Accessing Benzimidazoles via a Ring Distortion Strategy: An Oxone Mediated Tandem Reaction of 2-Aminobenzylamines.
• Authors of publication: Hati, Santanu; Kumar Dutta, Pratip; Dutta, Sanjay; Munshi, Parthapratim; Sen, Subhabrata
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3090 - 3093
• a: 12.441 ± 0.004 Å
• b: 8.216 ± 0.002 Å
• c: 26.04 ± 0.007 Å
• α: 90°
• β: 93.756 ± 0.009°
• γ: 90°
• Cell volume: 2656 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No