Information card for entry 4033514

Structure parameters

• Formula: C19 H21 Br N2 O6
• Calculated formula: C19 H21 Br N2 O6
• SMILES: Brc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C)[C@@](CCC(=O)OC)(C(=O)OC)N2)cc1
• Title of publication: Catalytic Enantioselective Synthesis of a Pyrrolizidine-Alkaloid-Inspired Compound Collection with Antiplasmodial Activity.
• Authors of publication: Jia, Zhi-Jun; Takayama, Hiroshi; Futamura, Yushi; Aono, Harumi; Bauer, Jonathan O.; Strohmann, Carsten; Antonchick, Andrey P.; Osada, Hiroyuki; Waldmann, Herbert
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 13
• Pages of publication: 7033 - 7041
• a: 10.2117 ± 0.001 Å
• b: 9.0778 ± 0.0007 Å
• c: 10.8267 ± 0.0012 Å
• α: 90°
• β: 104.155 ± 0.01°
• γ: 90°
• Cell volume: 973.16 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No