Information card for entry 7115971

Structure parameters

• Formula: C21 H19 Br O4
• Calculated formula: C21 H19 Br O4
• SMILES: Brc1ccc(C2=C[C@H](C(C2)(C(=O)OC)C(=O)OC)c2ccccc2)cc1
• Title of publication: N-Heterocyclic carbene-catalyzed enantioselective synthesis of functionalized cyclopentenes via alpha,beta-unsaturated acyl azoliums
• Authors of publication: Santigopal Mondal; Santhivardhana Reddy Yetra; Atanu Patra; Sunita S. Kunte; Rajesh G. Gonnade; Akkattu T. Biju
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14539
• a: 11.7082 ± 0.0007 Å
• b: 11.7082 ± 0.0007 Å
• c: 11.9217 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1415.3 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No