Information card for entry 1503210

Structure parameters

• Formula: C22 H27 Br O5
• Calculated formula: C22 H27 Br O5
• SMILES: Brc1ccc(cc1)C(=O)OC/C(=C/[C@]1(C=C([C@H](C[C@@]1(O)C(=O)OC)C)C)C)C.Brc1ccc(cc1)C(=O)OC/C(=C/[C@@]1(C=C([C@@H](C[C@]1(O)C(=O)OC)C)C)C)C
• Title of publication: Convergent route to the spirohexenolide macrocycle.
• Authors of publication: Jones, Brian D.; La Clair, James J.; Moore, Curtis E.; Rheingold, Arnold L.; Burkart, Michael D.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4516 - 4519
• a: 9.745 ± 0.003 Å
• b: 10.404 ± 0.003 Å
• c: 11.659 ± 0.004 Å
• α: 69.894 ± 0.005°
• β: 67.4 ± 0.006°
• γ: 87.178 ± 0.005°
• Cell volume: 1020.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No