Information card for entry 1504265

Structure parameters

• Formula: C21 H20 Br N O4
• Calculated formula: C21 H20 Br N O4
• SMILES: Brc1ccc([C@@H]2[C@H](N(=O)=O)[C@@H](CC=C2C(=O)OCC)c2ccccc2)cc1
• 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: 5.8261 ± 0.0004 Å
• b: 11.6473 ± 0.0007 Å
• c: 28.0478 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1903.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No