Information card for entry 4037323

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O([C@]12O[C@H]3CCC[C@H]4CC=C(C=C[C@H]1O)[C@H]2[C@@H]34)C.O([C@@]12O[C@@H]3CCC[C@@H]4CC=C(C=C[C@@H]1O)[C@@H]2[C@H]34)C
• 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: 6.7727 ± 0.0002 Å
• b: 8.6658 ± 0.0003 Å
• c: 10.6659 ± 0.0003 Å
• α: 94.639 ± 0.001°
• β: 90.573 ± 0.001°
• γ: 99.566 ± 0.001°
• Cell volume: 615.09 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No