Information card for entry 7152492

Structure parameters

• Formula: C13 H15 N O5
• Calculated formula: C13 H15 N O5
• SMILES: O(c1c(c(cc(OC)c1)C1OCCCO1)C#N=O)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: 8.4243 ± 0.0018 Å
• b: 8.6769 ± 0.0016 Å
• c: 9.173 ± 0.0017 Å
• α: 108.968 ± 0.005°
• β: 103.816 ± 0.006°
• γ: 94.519 ± 0.006°
• Cell volume: 606.8 ± 0.2 ų
• Cell temperature: 169 ± 2 K
• Ambient diffraction temperature: 169 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No