Information card for entry 7117832

Structure parameters

• Formula: C18 H21 Br O3
• Calculated formula: C18 H21 Br O3
• SMILES: Brc1ccc([C@@H]2C[C@@H]3C(=C(O[C@@H]4OCCC[C@H]34)CO)C2)cc1
• Title of publication: A highly enantioselective, organocatalytic [3+2]-cycloannulation reaction towards the de novo-synthesis of 1-cyclopentenyl-alpha-keto esters
• Authors of publication: Pradeep R. Nareddy; Christoph Schneider
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14797
• a: 9.2717 ± 0.0002 Å
• b: 5.6343 ± 0.0001 Å
• c: 15.8631 ± 0.0003 Å
• α: 90°
• β: 100.448 ± 0.002°
• γ: 90°
• Cell volume: 814.94 ± 0.03 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No