Information card for entry 2213536

Structure parameters

• Chemical name: Ethyl 5-methyl-4-(2-bromomethyl-5,5-dimethyl-1,3-dioxan-2-yl)isoxazole-3-carboxylate
• Formula: C14 H20 Br N O5
• Calculated formula: C14 H20 Br N O5
• SMILES: Cc1onc(c1C1(CBr)OCC(CO1)(C)C)C(=O)OCC
• Title of publication: Ethyl 4-(2-bromomethyl-5,5-dimethyl-1,3-dioxan-2-yl)-5-methylisoxazole-3-carboxylate
• Authors of publication: Twamley, Brendan; Szabon-Watola, Monika; Sharma, Shikha; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2258 - o2260
• a: 8.9698 ± 0.0005 Å
• b: 9.3913 ± 0.0005 Å
• c: 11.1474 ± 0.0006 Å
• α: 68.299 ± 0.003°
• β: 72.618 ± 0.003°
• γ: 68.573 ± 0.003°
• Cell volume: 797.51 ± 0.08 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes