Information card for entry 7152489

Structure parameters

• Formula: C21 H23 N O8
• Calculated formula: C21 H23 N O8
• SMILES: o1nc(c2c1C(OC)(OC)C=CC2=O)c1c(cc(OC)cc1OC)C1OCCCO1
• 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: 10.301 ± 0.005 Å
• b: 8.437 ± 0.004 Å
• c: 23.76 ± 0.011 Å
• α: 90°
• β: 100.05 ± 0.04°
• γ: 90°
• Cell volume: 2033.3 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0595
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No