Information card for entry 7152487

Structure parameters

• Formula: C22 H27 N O8
• Calculated formula: C22 H27 N O8
• SMILES: O1N=C([C@H]2[C@@H]1C(=O)C=C(C2(OC)OC)C)c1c(cc(OC)cc1OC)C1OCCCO1.O1N=C([C@@H]2[C@H]1C(=O)C=C(C2(OC)OC)C)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: 8.5986 ± 0.0008 Å
• b: 9.3898 ± 0.001 Å
• c: 26.681 ± 0.003 Å
• α: 90°
• β: 90.782 ± 0.003°
• γ: 90°
• Cell volume: 2154 ± 0.4 ų
• Cell temperature: 169 ± 2 K
• Ambient diffraction temperature: 169 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No