Information card for entry 1505623

Structure parameters

• Formula: C18 H17 N O5
• Calculated formula: C18 H17 N O5
• SMILES: N(=O)(=O)c1ccc([C@@H]2OC[C@H](C=CO2)c2ccc(OC)cc2)cc1
• Title of publication: A diastereoselective intermolecular heck reaction of 1,3-dioxepins.
• Authors of publication: Nasveschuk, Christopher G.; Frein, Jeffrey D.; Jui, Nathan T.; Rovis, Tomislav
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5099 - 5102
• a: 5.3133 ± 0.0008 Å
• b: 8.0571 ± 0.0011 Å
• c: 36.533 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1564 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2461
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No