Information card for entry 7221183

Structure parameters

• Formula: C9 H7 N3 O3
• Calculated formula: C9 H7 N3 O3
• SMILES: n1nc(oc1c1ccccc1)CN(=O)=O
• Title of publication: On-water, Catalyst-Free and Room-temperature Construction of 2-Aryl-1,3,4-oxadiazole Derivatives from 1,1-Dichloro-2-nitroethene and Hydrazides
• Authors of publication: Zhu, Fengjuan; Zou, Minming; Shao, Xusheng; Li, Z.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.0311 ± 0.0009 Å
• b: 8.0981 ± 0.0013 Å
• c: 9.9218 ± 0.0016 Å
• α: 90.914 ± 0.003°
• β: 93.41 ± 0.003°
• γ: 109.261 ± 0.003°
• Cell volume: 456.33 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No