Information card for entry 2204810

Structure parameters

• Common name: substituted isoxazole carboxylic acid ethyl ester
• Chemical name: Ethyl 5-(5-oxo-2,3-dihydro-5H-oxazolo[2,3-a]isoindol-9b-ylmethyl)-4-(2,5,5-trimethyl- 1,3-dioxan-2-yl)isoxazole-3-carboxylate
• Formula: C24 H28 N2 O7
• Calculated formula: C24 H28 N2 O7
• SMILES: CC1(C)COC(C)(c2c(C(=O)OCC)noc2CC23c4ccccc4C(=O)N2CCO3)OC1
• Title of publication: Ethyl 5-(5-oxo-2,3-dihydro-5<i>H</i>-oxazolo[2,3-<i>a</i>]isoindol-9b-ylmethyl)-4-(2,5,5-trimethyl-1,3-dioxan-2-yl)isoxazole-3-carboxylate: the product of a novel synthetic method
• Authors of publication: Nelson, Jared; Twamley, Brendan; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2255 - o2257
• a: 13.302 ± 0.003 Å
• b: 11.707 ± 0.002 Å
• c: 14.412 ± 0.003 Å
• α: 90°
• β: 91.76 ± 0.03°
• γ: 90°
• Cell volume: 2243.3 ± 0.8 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes