Information card for entry 7102418

Structure parameters

• Formula: C11 H12 N2 O3
• Calculated formula: C11 H12 N2 O3
• SMILES: n1(cc(on1)CCc1ccc(OC)cc1)=O
• Title of publication: An efficient chemical fixation of nitric oxide: convenient and practical synthesis of 1,2,3-oxadiazole 3-oxides.
• Authors of publication: Sugihara, Takumichi; Kuwahara, Kimiko; Wakabayashi, Akihito; Takao, Hiroko; Imagawa, Hiroshi; Nishizawa, Mugio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 2
• Pages of publication: 216 - 217
• a: 5.613 ± 0.0004 Å
• b: 8.925 ± 0.0005 Å
• c: 22.154 ± 0.002 Å
• α: 90°
• β: 95.563 ± 0.003°
• γ: 90°
• Cell volume: 1104.6 ± 0.13 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No