Information card for entry 7152490

Structure parameters

• Formula: C22 H25 N O9
• Calculated formula: C22 H25 N O9
• SMILES: O1C(OCCC1)c1c(c(OC)cc(OC)c1)c1c2c(on1)C(OC)(OC)C(=CC2=O)OC
• Title of publication: Synthesis of isoxazoles en route to semi-aromatized polyketides: dehydrogenation of benzonitrile oxide-para-quinone acetal cycloadducts.
• Authors of publication: Hashimoto, Yoshimitsu; Takada, Akiomi; Takikawa, Hiroshi; Suzuki, Keisuke
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 6003 - 6009
• a: 7.3141 ± 0.0014 Å
• b: 11.871 ± 0.003 Å
• c: 12.579 ± 0.002 Å
• α: 72.852 ± 0.01°
• β: 83.715 ± 0.008°
• γ: 89.902 ± 0.011°
• Cell volume: 1036.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No