Information card for entry 1503366

Structure parameters

• Formula: C22 H24 O5
• Calculated formula: C22 H24 O5
• SMILES: O=C1C(=C([C@@H](C1)c1ccccc1)C)OC(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C
• Title of publication: Enamine-iminium ion Nazarov cyclization of alpha-ketoenones.
• Authors of publication: Bow, William F.; Basak, Ashok K.; Jolit, Anais; Vicic, David A.; Tius, Marcus A.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 440 - 443
• a: 12.166 ± 0.003 Å
• b: 11.814 ± 0.003 Å
• c: 13.814 ± 0.003 Å
• α: 90°
• β: 106.863 ± 0.005°
• γ: 90°
• Cell volume: 1900.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No