Information card for entry 4037325

Structure parameters

• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: O1[C@@]2(OC(=O)C)C(=O)C=CC3=CC[C@H]4CCC[C@@H]1[C@H]4[C@@H]23.O1[C@]2(OC(=O)C)C(=O)C=CC3=CC[C@@H]4CCC[C@H]1[C@@H]4[C@H]23
• 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: 11.9547 ± 0.0016 Å
• b: 9.8218 ± 0.0014 Å
• c: 11.9089 ± 0.0015 Å
• α: 90°
• β: 107.733 ± 0.004°
• γ: 90°
• Cell volume: 1331.9 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 3
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No