Information card for entry 4515970

Structure parameters

• Formula: C22 H26 N2 O
• Calculated formula: C22 H26 N2 O
• SMILES: O=C1N2[C@@](c3[nH]c4c(c3CC2)cccc4)([C@@H](/C1=C\C)CC=C(C)C)C.O=C1N2[C@](c3[nH]c4c(c3CC2)cccc4)([C@H](/C1=C\C)CC=C(C)C)C
• Title of publication: Diastereoselective Synthesis of (±)-<i>epi</i>-Subincanadine C.
• Authors of publication: Kalshetti, Manojkumar G.; Argade, Narshinha P.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 5308 - 5316
• a: 6.8071 ± 0.0017 Å
• b: 23.863 ± 0.006 Å
• c: 11.839 ± 0.003 Å
• α: 90°
• β: 106.646 ± 0.006°
• γ: 90°
• Cell volume: 1842.5 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0611
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0451
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No