Information card for entry 4028594

Structure parameters

• Formula: C22 H17 N3 O3
• Calculated formula: C22 H17 N3 O3
• SMILES: C(=O)(c1ccccc1c1ccccc1C1=NN(C(=O)O1)c1ccccc1)NC
• Title of publication: One-Pot Formation of 1,3,4-Oxadiazol-2(3H)-ones and Dibenzo[c,e]azepines by Concomitant Cathodic Reduction of Diazonium Salts and Phenanthrenequinones
• Authors of publication: Belen Batanero; Fructuoso Barba; Avelino Martin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9477 - 9481
• a: 8.561 ± 0.004 Å
• b: 9.81 ± 0.004 Å
• c: 11.971 ± 0.006 Å
• α: 111 ± 0.04°
• β: 101.05 ± 0.05°
• γ: 98.38 ± 0.04°
• Cell volume: 895.6 ± 0.8 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: 0.121
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No