Information card for entry 4022090

Structure parameters

• Formula: C24 H26 Cl2 N2 O5
• Calculated formula: C24 H26 Cl2 N2 O5
• SMILES: c1(cc(cc2c1N(COC)C(=O)[C@]2(CCO)[C@@](c1c(cccc1)OC)(CC=C)C(=O)N)Cl)Cl.c1(cc(cc2c1N(COC)C(=O)[C@@]2(CCO)[C@](c1c(cccc1)OC)(CC=C)C(=O)N)Cl)Cl
• 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: 8.6926 ± 0.0015 Å
• b: 10.0514 ± 0.0017 Å
• c: 14.349 ± 0.002 Å
• α: 81.199 ± 0.003°
• β: 73.995 ± 0.003°
• γ: 71.852 ± 0.003°
• Cell volume: 1142.1 ± 0.3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No