Information card for entry 1502932

Structure parameters

• Formula: C22 H25 N O4
• Calculated formula: C21.005 H23.28 N0.975 O3.77
• SMILES: O(c1cc([C@@]23CCN([C@H]([C@@H]2C(=O)CCC3)c2occc2)C(=O)C)ccc1)C.O(c1cc([C@]23CCN([C@@H]([C@H]2C(=O)CCC3)c2occc2)C(=O)C)ccc1)C
• 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: 10.652 Å
• b: 12.569 Å
• c: 15.424 Å
• α: 70.89°
• β: 80.85°
• γ: 72.13°
• Cell volume: 1853.16 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No