Information card for entry 4132167

Structure parameters

• Formula: C21 H27 Cl2 N O5
• Calculated formula: C21 H27 Cl2 N O5
• SMILES: ClCCl.O=C1N([C@@]23[C@]4(C1)c1c([C@@H](OC[C@]2(CC4)CO)C3)ccc(OC)c1OC)C.ClCCl.O=C1N([C@]23[C@@]4(C1)c1c([C@H](OC[C@@]2(CC4)CO)C3)ccc(OC)c1OC)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: 8.3263 ± 0.0005 Å
• b: 11.362 ± 0.0007 Å
• c: 12.3017 ± 0.0006 Å
• α: 69.648 ± 0.002°
• β: 83.394 ± 0.002°
• γ: 70.16 ± 0.002°
• Cell volume: 1026.36 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No