Information card for entry 4022089

Structure parameters

• Formula: C23 H21 Br Cl2 N2 O6
• Calculated formula: C23 H21 Br Cl2 N2 O6
• SMILES: Brc1cc(N(=O)=O)c(cc1)[C@@]1(CC=C)[C@]2(CCOC1=O)c1cc(Cl)cc(Cl)c1N(C2=O)COC.Brc1cc(N(=O)=O)c(cc1)[C@]1(CC=C)[C@@]2(CCOC1=O)c1cc(Cl)cc(Cl)c1N(C2=O)COC
• Title of publication: Synthetic Studies on Perophoramidine and the Communesins: Construction of the Vicinal Quaternary Stereocenters
• Authors of publication: Jae Hong Seo; Gerald D. Artman, III; Steven M. Weinreb
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8891 - 8900
• a: 9.2282 ± 0.0016 Å
• b: 10.0766 ± 0.0018 Å
• c: 13.599 ± 0.002 Å
• α: 98.625 ± 0.003°
• β: 94.892 ± 0.003°
• γ: 115.068 ± 0.003°
• Cell volume: 1116.8 ± 0.3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No