Information card for entry 2237091

Structure parameters

• Chemical name: (1<i>S</i>*,2<i>R</i>*,3<i>S</i>*,4<i>R</i>*,5<i>R</i>*)-5- Tetradecyloxymethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
• Formula: C23 H38 O5
• Calculated formula: C23 H38 O5
• SMILES: O=C1OC(=O)[C@H]2[C@H]3O[C@@H]([C@@H]12)[C@H](C3)COCCCCCCCCCCCCCC.O=C1OC(=O)[C@@H]2[C@@H]3O[C@H]([C@H]12)[C@@H](C3)COCCCCCCCCCCCCCC
• Title of publication: (1<i>S</i>*,2<i>R</i>*,3<i>S</i>*,4<i>R</i>*,5<i>R</i>*)-5-Tetradecyloxymethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
• Authors of publication: Kelly, Colin N.; Sulon, Sarah M.; Pham, Lam N.; Xiang, Kang Rui; Sykora, Richard E.; Forbes, David C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3374
• a: 6.8541 ± 0.0005 Å
• b: 35.206 ± 0.004 Å
• c: 9.2992 ± 0.0007 Å
• α: 90°
• β: 99.06 ± 0.007°
• γ: 90°
• Cell volume: 2216 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 3
• 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: 0.0743
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No