Information card for entry 1502503

Structure parameters

• Formula: C27 H26 O4
• Calculated formula: C27 H26 O4
• SMILES: [C@]1([C@@H](C[C@@H]([C@H](C1)c1ccccc1)C(=O)OC)C(=O)c1ccccc1)(c1ccccc1)O
• 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: 10.1002 ± 0.0002 Å
• b: 13.2118 ± 0.0003 Å
• c: 16.2598 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2169.74 ± 0.08 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No