Information card for entry 4034641

Structure parameters

• Formula: C13 H13 Cl3 N2 O3
• Calculated formula: C13 H13 Cl3 N2 O3
• SMILES: ClC(Cl)(Cl)C(c1nc(on1)C)c1cc(OC)c(OC)cc1
• Title of publication: Synthesis of 1,2,4-Oxadiazoles by Tandem Reaction of Nitroalkenes with Arenes and Nitriles in the Superacid TfOH.
• Authors of publication: Golushko, Andrei A.; Khoroshilova, Olesya V.; Vasilyev, Aleksander V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7495 - 7500
• a: 8.5663 ± 0.0004 Å
• b: 9.2482 ± 0.0004 Å
• c: 10.8111 ± 0.0005 Å
• α: 105.441 ± 0.004°
• β: 113.046 ± 0.004°
• γ: 97.005 ± 0.004°
• Cell volume: 734.57 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No