Information card for entry 4037324

Structure parameters

• Formula: C22 H23 Br O4
• Calculated formula: C22 H23 Br O4
• Title of publication: Chemoenzymatic Total Synthesis of Hydromorphone by an Oxidative Dearomatization/Intramolecular [4 + 2] Cycloaddition Sequence: A Second-Generation Approach.
• Authors of publication: Rycek, Lukas; Hayward, John J.; Latif, Marwa Abdel; Tanko, James; Simionescu, Razvan; Hudlicky, Tomas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10930 - 10941
• a: 7.2978 ± 0.0002 Å
• b: 14.6967 ± 0.0003 Å
• c: 18.417 ± 0.0004 Å
• α: 90°
• β: 98.629 ± 0.001°
• γ: 90°
• Cell volume: 1952.93 ± 0.08 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: 0.0427
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No