Information card for entry 4132155

Structure parameters

• Formula: C17 H19 N O3
• Calculated formula: C17 H19 N O3
• SMILES: C(#N)C[C@@]1(c2c(c(ccc2CCC1=O)OC)OC)CC=C
• 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: 7.6671 ± 0.0006 Å
• b: 8.3382 ± 0.0006 Å
• c: 23.4368 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1498.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No