Information card for entry 4032583

Structure parameters

• Formula: C24 H28 O7
• Calculated formula: C24 H28 O7
• SMILES: O1C(=C2C(CC(=C1C)C(=O)OCC)(CC(C2)(C(=O)OC)C(=O)OC)C)c1ccccc1
• Title of publication: Copper-Catalyzed [2 + 2 + 3] Annulation of 1,6-Enynes with α-Bromo-1,3-Dicarbonyl Compounds: Synthesis of Dihydrooxepines.
• Authors of publication: Zheng, Lan; Liang, Yong-Min
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 7000 - 7007
• a: 9.9808 ± 0.0006 Å
• b: 19.662 ± 0.0008 Å
• c: 11.5438 ± 0.0007 Å
• α: 90°
• β: 90.534 ± 0.006°
• γ: 90°
• Cell volume: 2265.3 ± 0.2 ų
• Cell temperature: 293.6 ± 0.4 K
• Ambient diffraction temperature: 293.6 ± 0.4 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No