Information card for entry 4029244

Structure parameters

• Formula: C26 H21 N3 O2
• Calculated formula: C26 H21 N3 O2
• SMILES: n1(c(cc2ccccc12)c1ccccc1)c1n(cnc1C(=O)OCC)c1ccccc1
• Title of publication: Synthesis of Indolyl Imidazole Derivatives via Base-Promoted Tandem Reaction of N-[2-(1-Alkynyl)phenyl]carbodiimides with Isocyanides.
• Authors of publication: Hao, Wenyan; Jiang, Yuanyuan; Cai, Mingzhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3634 - 3640
• a: 8.655 ± 0.013 Å
• b: 10.845 ± 0.016 Å
• c: 12.574 ± 0.018 Å
• α: 104.939 ± 0.017°
• β: 107.636 ± 0.017°
• γ: 102.881 ± 0.019°
• Cell volume: 1027 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1214
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.282
• Weighted residual factors for all reflections included in the refinement: 0.3004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No