Information card for entry 7232444

Structure parameters

• Chemical name: 2-(2,4-dichlorophenyl)-5-methyl-1,3,4-oxadiazole
• Formula: C9 H6 Cl2 N2 O
• Calculated formula: C9 H6 Cl2 N2 O
• Title of publication: Electrophilic activation of nitroalkanes in efficient synthesis of 1,3,4-oxadiazoles
• Authors of publication: Aksenov, Alexander V.; Khamraev, Vladislav; Aksenov, Nicolai A.; Kirilov, Nikita K.; Domenyuk, Dmitriy A.; Zelensky, Vladimir A.; Rubin, Michael
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 6636
• a: 11.5227 ± 0.0002 Å
• b: 3.9692 ± 0.0001 Å
• c: 20.5396 ± 0.0004 Å
• α: 90°
• β: 93.366 ± 0.002°
• γ: 90°
• Cell volume: 937.78 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No