Information card for entry 4022740

Structure parameters

• Formula: C19 H27 Br O6
• Calculated formula: C19 H22 Br O6
• SMILES: Brc1ccc(cc1)C(=O)OC[C@H]1[C@H]2CC(=O)C[C@]1(O)C[C@H]2C(C)C.O.O
• Title of publication: Stereocontrolled Construction of Seven-Membered Carbocycles Using a Combination of Brook Rearrangement-Mediated [3 + 4] Annulation and Epoxysilane Rearrangement
• Authors of publication: Yoshio Nakai; Masatoshi Kawahata; Kentaro Yamaguchi; Kei Takeda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1379 - 1387
• a: 7.191 ± 0.002 Å
• b: 32.813 ± 0.01 Å
• c: 8.726 ± 0.003 Å
• α: 90°
• β: 90.048 ± 0.006°
• γ: 90°
• Cell volume: 2059 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2017
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No