Information card for entry 1506612

Structure parameters

• Formula: C15 H17 Cl2 N O5
• Calculated formula: C15 H17 Cl2 N O5
• SMILES: O[C@@H]1[C@@H]2O[C@@H]2C(=O)C2=CC[C@@H]3[C@H]([C@@H]12)C(=O)N(C3=O)CC.ClCCl.O[C@H]1[C@H]2O[C@H]2C(=O)C2=CC[C@H]3[C@@H]([C@H]12)C(=O)N(C3=O)CC.ClCCl
• Title of publication: Convergent synthesis of a complex oxime library using chemical domain shuffling.
• Authors of publication: Su, Shun; Acquilano, Dayle E.; Arumugasamy, Jeevanandam; Beeler, Aaron B.; Eastwood, Erin L.; Giguere, Joshua R.; Lan, Ping; Lei, Xiaoguang; Min, Geanna K.; Yeager, Adam R.; Zhou, Ya; Panek, James S.; Snyder, John K.; Schaus, Scott E.; Porco, Jr, John A
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 13
• Pages of publication: 2751 - 2754
• a: 13.2845 ± 0.0006 Å
• b: 7.8086 ± 0.0004 Å
• c: 15.4619 ± 0.0007 Å
• α: 90°
• β: 101.82 ± 0.001°
• γ: 90°
• Cell volume: 1569.91 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No