Information card for entry 1504266

Structure parameters

• Formula: C21 H21 N O4
• Calculated formula: C21 H21 N O4
• SMILES: c1ccc(cc1)[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: 12.2127 ± 0.001 Å
• b: 6.0204 ± 0.0005 Å
• c: 13.4972 ± 0.0011 Å
• α: 90°
• β: 112.925 ± 0.001°
• γ: 90°
• Cell volume: 914 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0958
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No