Information card for entry 2011310

Structure parameters

• Formula: C14 H21 N O5
• Calculated formula: C14 H21 N O5
• SMILES: o1nc(c(c1C)C1(OCC(CO1)(C)C)C)C(=O)OCC
• Title of publication: Ethyl 5-methyl-4-(2,5,5-trimethyl-1,3-dioxan-2-yl)isoxazole-3-carboxylate
• Authors of publication: Zhou, Peiwen; Fisher, James D.; Staples, Richard J.; Vij, Ashwani; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1146 - 1147
• a: 8.571 ± 0.0008 Å
• b: 9.5382 ± 0.0009 Å
• c: 10.3449 ± 0.0009 Å
• α: 105.799 ± 0.001°
• β: 94.1123 ± 0.0011°
• γ: 112.695 ± 0.0013°
• Cell volume: 735.72 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes