Information card for entry 1507085

Structure parameters

• Formula: C32 H31 Br N2 O7
• Calculated formula: C31.8 H31 Br N2 O7
• SMILES: Brc1ccc(C(=C)[C@H]2N(N([C@@](C2)(C(=O)OCC)C(=O)C)C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
• Title of publication: Cu- and Pd-catalyzed asymmetric one-pot tandem addition-cyclization reaction of 2-(2',3'-alkadienyl)-beta-keto esters, organic halides, and dibenzyl azodicarboxylate: an effective protocol for the enantioselective synthesis of pyrazolidine derivatives.
• Authors of publication: Ma, Shengming; Jiao, Ning; Zheng, Zilong; Ma, Zhichao; Lu, Zhan; Ye, Longwu; Deng, Youqian; Chen, Guofei
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 2193 - 2196
• a: 9.0453 ± 0.0007 Å
• b: 9.5125 ± 0.0008 Å
• c: 35.549 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3058.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1458
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No