Information card for entry 1503766

Structure parameters

• Formula: C18 H21 Br O5
• Calculated formula: C18 H21 Br O5
• SMILES: Brc1ccc([C@@H]2[C@H]3C(=O)OC([C@]3(C[C@@H]2C(=O)OCC)O)(C)C)cc1
• Title of publication: Stereodivergency of triazolium and imidazolium-derived NHCs for catalytic, enantioselective cyclopentane synthesis.
• Authors of publication: Kaeobamrung, Juthanat; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 677 - 680
• a: 6.9519 ± 0.0007 Å
• b: 9.6821 ± 0.001 Å
• c: 27.119 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1825.4 ± 0.3 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No