Information card for entry 2215981

Structure parameters

• Chemical name: {3-Hydroxymethyl-1-[2-(3-methoxyphenyl)ethyl]-7-oxabicyclo[2.2.1]hept-5-en-2- yl}methanol
• Formula: C17 H22 O4
• Calculated formula: C17 H22 O4
• SMILES: O1[C@@]2([C@H](CO)[C@H](CO)[C@H]1C=C2)CCc1cc(OC)ccc1.O1[C@]2([C@@H](CO)[C@@H](CO)[C@@H]1C=C2)CCc1cc(OC)ccc1
• Title of publication: {3-Hydroxymethyl-1-[2-(3-methoxyphenyl)ethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl}methanol
• Authors of publication: Ya-Wen Wang; Yu Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4352 - o4352
• a: 11.8025 ± 0.0004 Å
• b: 14.9842 ± 0.0004 Å
• c: 8.7569 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1548.67 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes