Information card for entry 1506611

Structure parameters

• Formula: C23 H23 Br O5
• Calculated formula: C23 H23 Br O5
• SMILES: Brc1ccc(C(=O)OC[C@H]2O[C@@H](C=C[C@@H]2Oc2ccc(OC)cc2)CC=C)cc1
• 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: 10.0462 ± 0.0007 Å
• b: 5.387 ± 0.0004 Å
• c: 19.6191 ± 0.0014 Å
• α: 90°
• β: 100.504 ± 0.002°
• γ: 90°
• Cell volume: 1043.97 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No