Information card for entry 7151315

Structure parameters

• Formula: C22 H23 N O3
• Calculated formula: C22 H23 N O3
• SMILES: O=C1N(CC[C@]23[C@](O)(Oc4ccccc24)CCC[C@@H]13)Cc1ccccc1.O=C1N(CC[C@@]23[C@@](O)(Oc4ccccc24)CCC[C@H]13)Cc1ccccc1
• Title of publication: Short, asymmetric synthesis of epi-morphine ACNO analogues.
• Authors of publication: Heureux, Nicolas; Wouters, Johan; Norberg, Bernadette; Markó, István E
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 21
• Pages of publication: 3898 - 3900
• a: 11.945 ± 0.001 Å
• b: 11.653 ± 0.002 Å
• c: 16.339 ± 0.002 Å
• α: 90°
• β: 127.717 ± 0.007°
• γ: 90°
• Cell volume: 1799.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No