Information card for entry 4132165

Structure parameters

• Common name: nv629cr
• Formula: C27 H30 N2 O6
• Calculated formula: C27 H30 N2 O6
• SMILES: O=C1N([C@]23[C@]4(C1)c1c(OC)c(OC)ccc1[C@@H](OC[C@@]3(NC(=O)OCc1ccccc1)CC4)C2)C.O=C1N([C@@]23[C@@]4(C1)c1c(OC)c(OC)ccc1[C@H](OC[C@]3(NC(=O)OCc1ccccc1)CC4)C2)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: 13.4422 ± 0.0004 Å
• b: 11.6532 ± 0.0004 Å
• c: 15.2777 ± 0.0005 Å
• α: 90°
• β: 99.794 ± 0.001°
• γ: 90°
• Cell volume: 2358.29 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0696
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No