Information card for entry 4028596

Structure parameters

• Formula: C25 H25 N3 O3
• Calculated formula: C25 H25 N3 O3
• SMILES: C1(=N\Nc2ccc(cc2)OC)/c2ccccc2c2ccccc2C(=O)N1C.C(=O)(C)C
• 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: 15.162 ± 0.009 Å
• b: 8.812 ± 0.002 Å
• c: 16.235 ± 0.009 Å
• α: 90°
• β: 95.4 ± 0.05°
• γ: 90°
• Cell volume: 2159.5 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1645
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No