Information card for entry 1546915

Structure parameters

• Formula: C21 H29 N O5
• Calculated formula: C21 H29 N O5
• SMILES: O(c1c(OC)ccc2C=C[C@@H]3C[C@@H]4N(CC[C@]3([C@H](O)C4(OC)OC)c12)C)C.O(c1c(OC)ccc2C=C[C@H]3C[C@H]4N(CC[C@@]3([C@@H](O)C4(OC)OC)c12)C)C
• Title of publication: Programmed serial stereochemical relay and its application in the synthesis of morphinans
• Authors of publication: Ho (Kenny) Park, Kun; Chen, Rui; Chen, David Y.-K.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 19.8561 ± 0.001 Å
• b: 7.9076 ± 0.0004 Å
• c: 12.5788 ± 0.0006 Å
• α: 90°
• β: 101.555 ± 0.0016°
• γ: 90°
• Cell volume: 1935.02 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0848
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No