Information card for entry 1543118

Structure parameters

• Formula: C16 H19 Br2 Cl3 N2 O3
• Calculated formula: C16 H19 Br2 Cl3 N2 O3
• SMILES: Brc1c([C@H]2[C@@H](N(C(=O)[C@]32NCCC3)C)O)cc(OC)c(Br)c1.C(Cl)(Cl)Cl
• Title of publication: Practical Asymmetric Synthesis of Amathaspiramides B, D, and F.
• Authors of publication: Cai, Sen-Lin; Song, Ran; Dong, Han-Qing; Lin, Guo-Qiang; Sun, Xing-Wen
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 1996 - 1999
• a: 8.689 ± 0.003 Å
• b: 13.353 ± 0.004 Å
• c: 18.075 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2097.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0853
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.634
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No