Information card for entry 7152493

Structure parameters

• Formula: C13 H15 N O5
• Calculated formula: C13 H15 N O5
• SMILES: O(c1c(c(c(OC)cc1)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: 13.062 ± 0.0011 Å
• b: 12.0982 ± 0.0008 Å
• c: 16.2166 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2562.7 ± 0.3 ų
• Cell temperature: 169 ± 2 K
• Ambient diffraction temperature: 169 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No