Information card for entry 1514513

Structure parameters

• Formula: C21 H21 Br O4
• Calculated formula: C21 H21 Br O4
• SMILES: Brc1ccc([C@@]2([C@H](C(=O)Oc3ccccc3)C2)C(=O)OC(C)(C)C)cc1
• Title of publication: Rhodium-catalyzed enantioselective cyclopropanation of electron deficient alkenes.
• Authors of publication: Wang, Hengbin; Guptill, David M.; Alvarez, Adrian Varela; Musaev, Djamaladdin G.; Davies, Huw M. L.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 2844 - 2850
• a: 6.0402 ± 0.0002 Å
• b: 15.4144 ± 0.0004 Å
• c: 20.729 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1930 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0604
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No