Information card for entry 1502931

Structure parameters

• Formula: C26 H23 N3 O7
• Calculated formula: C26 H23 N3 O7
• SMILES: c1cc(oc1)[C@@H]1[NH2+]CC[C@@]2([C@H]1C=CC=C2)c1ccccc1.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.c1cc(oc1)[C@H]1[NH2+]CC[C@]2([C@@H]1C=CC=C2)c1ccccc1.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• 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: 11.1057 ± 0.0007 Å
• b: 26.7309 ± 0.0015 Å
• c: 8.1244 ± 0.0004 Å
• α: 90°
• β: 96.958 ± 0.004°
• γ: 90°
• Cell volume: 2394.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No