Information card for entry 1503901

Structure parameters

• Formula: C26 H25 Br O4
• Calculated formula: C26 H25 Br O4
• SMILES: Brc1ccc([C@@H]2[C@H]([C@@H]([C@](O)(c3ccccc3)C2)C(=O)OC)c2ccc(OC)cc2)cc1
• Title of publication: Nucleophilic heterocyclic carbene catalyzed annulation of enals to chalcones in methanol: a stereoselective synthesis of highly functionalized cyclopentanes.
• Authors of publication: Nair, Vijay; Babu, Beneesh P.; Vellalath, Sreekumar; Varghese, Vimal; Raveendran, Anabha E.; Suresh, Eringathodi
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2507 - 2510
• a: 21.672 ± 0.011 Å
• b: 6.034 ± 0.003 Å
• c: 18.445 ± 0.009 Å
• α: 90°
• β: 111.168 ± 0.008°
• γ: 90°
• Cell volume: 2249.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No