Information card for entry 1504645

Structure parameters

• Common name: 05350
• Formula: C17 H21 Br O3
• Calculated formula: C17 H21 Br O3
• SMILES: Brc1ccc(C(=O)OC[C@@H]2[C@@H]3[C@@H](CCOC3)C2(C)C)cc1.Brc1ccc(C(=O)OC[C@H]2[C@H]3[C@H](CCOC3)C2(C)C)cc1
• Title of publication: Gassman's intramolecular [2 + 2] cationic cycloaddition. formal total syntheses of raikovenal and epi-raikovenal.
• Authors of publication: Ko, Changhong; Feltenberger, John B.; Ghosh, Sunil K.; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1971 - 1974
• a: 7.0187 ± 0.0006 Å
• b: 7.9272 ± 0.0007 Å
• c: 14.4217 ± 0.0013 Å
• α: 93.308 ± 0.002°
• β: 96.276 ± 0.002°
• γ: 93.402 ± 0.002°
• Cell volume: 794.52 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No