Information card for entry 4134110

Structure parameters

• Formula: C22 H26 N2 O3
• Calculated formula: C22 H26 N2 O3
• SMILES: Cc1ccc2C=C[C@@]3([C@@H]4[C@@H]([C@@](C(=C)OCC)([C@H](C)n5c(C)ccc45)O3)n12)O.Cc1ccc2C=C[C@]3([C@H]4[C@H]([C@](C(=C)OCC)([C@@H](C)n5c(C)ccc45)O3)n12)O
• Title of publication: Total Synthesis of (-)-Curvulamine.
• Authors of publication: Haelsig, Karl T.; Xuan, Jun; Maimone, Thomas J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1206 - 1210
• a: 28.1578 ± 0.0002 Å
• b: 10.3555 ± 0.0001 Å
• c: 12.9667 ± 0.0001 Å
• α: 90°
• β: 93.156 ± 0.001°
• γ: 90°
• Cell volume: 3775.2 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No