Information card for entry 1504163

Structure parameters

• Formula: C18 H15 Br O2
• Calculated formula: C18 H15 Br O2
• SMILES: Brc1ccc([C@@]2(C(=C\c3ccccc3)\C2)C(=O)OC)cc1
• Title of publication: Rhodium-mediated enantioselective cyclopropanation of allenes.
• Authors of publication: Gregg, Timothy M.; Farrugia, Mark K.; Frost, John R.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4434 - 4436
• a: 5.7231 ± 0.0001 Å
• b: 12.9531 ± 0.0002 Å
• c: 20.0245 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1484.45 ± 0.04 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0153
• Residual factor for significantly intense reflections: 0.0147
• Weighted residual factors for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No