Information card for entry 7156706

Structure parameters

• Formula: C27 H19 N3 O
• Calculated formula: C27 H19 N3 O
• Title of publication: Catalyst-free direct cross-dehydrogenative coupling of imidazoheterocycles with glyoxal hydrates: an efficient approach to 1,2-diketones.
• Authors of publication: Guo, Tao; Fu, Xiang-Heng; Zhang, Miao; Li, Yu-Liu; Ma, Yong-Cheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3150 - 3158
• a: 9.8542 ± 0.0002 Å
• b: 10.4047 ± 0.0002 Å
• c: 11.6372 ± 0.0002 Å
• α: 112.543 ± 0.001°
• β: 94.288 ± 0.001°
• γ: 106.465 ± 0.001°
• Cell volume: 1033.89 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No