Information card for entry 1504267

Structure parameters

• Formula: C21 H21 N O4
• Calculated formula: C21 H21 N O4
• SMILES: c1ccccc1[C@@H]1C(=CC[C@H]([C@H]1N(=O)=O)c1ccccc1)C(=O)OCC.c1ccccc1[C@H]1C(=CC[C@@H]([C@@H]1N(=O)=O)c1ccccc1)C(=O)OCC
• Title of publication: Organocatalytic enantioselective cascade Michael-Michael-Wittig reactions of phosphorus ylides: one-pot synthesis of the all-cis trisubstituted cyclohexenecarboxylates via the [1 + 2 + 3] annulation.
• Authors of publication: Hong, Bor-Cherng; Jan, Rei-Hau; Tsai, Chih-Wei; Nimje, Roshan Y.; Liao, Ju-Hsiou; Lee, Gene-Hsiang
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5246 - 5249
• a: 7.7034 ± 0.0009 Å
• b: 23.256 ± 0.003 Å
• c: 10.1217 ± 0.0012 Å
• α: 90°
• β: 91.325 ± 0.002°
• γ: 90°
• Cell volume: 1812.8 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No