Information card for entry 4032939

Structure parameters

• Formula: C17.5 H20.5 Cl1.5 N2 O3
• Calculated formula: C17.5 H20.5 Cl1.5 N2 O3
• SMILES: ClC(Cl)Cl.O=C1N2[C@](c3[nH]c4c(c3CC2)cccc4)(CO)[C@@H](C1)CCO.O=C1N2[C@](c3[nH]c4c(c3CC2)cccc4)([C@@H](CCO)C1)CO
• 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: 11.883 ± 0.007 Å
• b: 12.219 ± 0.008 Å
• c: 14.081 ± 0.008 Å
• α: 80.601 ± 0.014°
• β: 72.761 ± 0.013°
• γ: 62.091 ± 0.013°
• Cell volume: 1724.8 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1577
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No