Information card for entry 7232445

Structure parameters

• Formula: C8 H7 N3 O
• Calculated formula: C8 H7 N3 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: 5.3813 ± 0.0001 Å
• b: 19.4244 ± 0.0004 Å
• c: 7.4718 ± 0.0002 Å
• α: 90°
• β: 102.454 ± 0.002°
• γ: 90°
• Cell volume: 762.64 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No