Information card for entry 4132156

Structure parameters

• Formula: C19 H22 O6
• Calculated formula: C19 H22 O6
• SMILES: C1(=O)C[C@@]23[C@@](CCc4c2c(c(cc4)OC)OC)([C@@H](CC3)C(=O)OC)O1.C1(=O)C[C@]23[C@](CCc4c2c(c(cc4)OC)OC)([C@H](CC3)C(=O)OC)O1
• Title of publication: Total Synthesis of the Norhasubanan Alkaloid Stephadiamine.
• Authors of publication: Hartrampf, Nina; Winter, Nils; Pupo, Gabriele; Stoltz, Brian M.; Trauner, Dirk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8675 - 8680
• a: 8.9536 ± 0.0005 Å
• b: 13.8303 ± 0.0007 Å
• c: 13.3248 ± 0.0006 Å
• α: 90°
• β: 94.6825 ± 0.0016°
• γ: 90°
• Cell volume: 1644.52 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No