Information card for entry 1502504

Structure parameters

• Formula: C26 H20 Br2 O3
• Calculated formula: C26 H20 Br2 O3
• SMILES: Brc1ccc(C2=C[C@@H]([C@@H](C(=O)O2)CCC(=O)c2ccccc2)c2ccc(Br)cc2)cc1
• Title of publication: Formal Diels-Alder reactions of chalcones and formylcyclopropanes catalyzed by chiral N-heterocyclic carbenes.
• Authors of publication: Lv, Hui; Mo, Junming; Fang, Xinqiang; Chi, Yonggui Robin
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5366 - 5369
• a: 15.3997 ± 0.0005 Å
• b: 6.0444 ± 0.0003 Å
• c: 23.8606 ± 0.001 Å
• α: 90°
• β: 100.45 ± 0.001°
• γ: 90°
• Cell volume: 2184.15 ± 0.16 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No