Information card for entry 7152486

Structure parameters

• Formula: C22 H27 N O8
• Calculated formula: C22 H27 N O8
• SMILES: O(C1(OC)C(=CC(=O)[C@@H]2C(=NO[C@H]12)c1c(OC)cc(OC)cc1C1OCCCO1)C)C.O(C1(OC)C(=CC(=O)[C@H]2C(=NO[C@@H]12)c1c(OC)cc(OC)cc1C1OCCCO1)C)C
• 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: 8.549 ± 0.004 Å
• b: 8.811 ± 0.004 Å
• c: 14.226 ± 0.006 Å
• α: 88.044 ± 0.016°
• β: 87.18 ± 0.019°
• γ: 85.651 ± 0.018°
• Cell volume: 1066.7 ± 0.8 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: 0.066
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.99
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No