Information card for entry 4032938

Structure parameters

• Formula: C22 H26 N2 O3
• Calculated formula: C22 H26 N2 O3
• SMILES: O(C(=O)C(C)(C)C)[C@H]1[C@]2(N(CCc3c4c([nH]c23)cccc4)C(=O)C1)/C=C/C
• Title of publication: Total Synthesis of (±)/(+)-Subincanadine E and Determination of Absolute Configuration.
• Authors of publication: Kalshetti, Manojkumar G.; Argade, Narshinha P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 11126 - 11133
• a: 10.373 ± 0.005 Å
• b: 8.148 ± 0.004 Å
• c: 11.635 ± 0.006 Å
• α: 90°
• β: 104.787 ± 0.011°
• γ: 90°
• Cell volume: 950.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No