Information card for entry 1503764

Structure parameters

• Formula: C21 H21 Br O3
• Calculated formula: C21 H21 Br O3
• SMILES: Brc1ccc(cc1)[C@@H]1[C@H]([C@H]2[C@@](C1)(C(C)(C)OC2=O)O)c1ccccc1
• 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: 6.108 ± 0.002 Å
• b: 17.021 ± 0.006 Å
• c: 17.923 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1863.4 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.2082
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.778
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No