Information card for entry 1502930

Structure parameters

• Formula: C20 H25 N O4
• Calculated formula: C20 H25 N O4
• SMILES: O=C1C=C(OC)[C@@H]2[C@@](CCN([C@H]2C(=O)OCC)C)(C1)c1ccccc1.O=C1C=C(OC)[C@H]2[C@](CCN([C@@H]2C(=O)OCC)C)(C1)c1ccccc1
• Title of publication: Straightforward assembly of the octahydroisoquinoline core of morphinan alkaloids.
• Authors of publication: Dunet, Julie; Lebeuf, Raphaël; Bose, Gopal; Robert, Frédéric; Landais, Yannick
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2178 - 2181
• a: 11.4585 ± 0.0008 Å
• b: 15.7832 ± 0.0008 Å
• c: 11.6608 ± 0.0008 Å
• α: 90°
• β: 118.889 ± 0.005°
• γ: 90°
• Cell volume: 1846.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No