Information card for entry 1506613

Structure parameters

• Formula: C16 H15 N3 O5
• Calculated formula: C16 H15 N3 O5
• SMILES: O[C@H]1[C@H]2O[C@H]2C(=O)[C@H]2[C@@H]1N1N(CC2)C(=O)N(C1=O)c1ccccc1
• 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: 7.2933 ± 0.001 Å
• b: 8.2345 ± 0.0012 Å
• c: 24.418 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1466.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No