Information card for entry 4132595

Structure parameters

• Formula: C20 H26 Cl3 N O2
• Calculated formula: C20 H26 Cl3 N O2
• SMILES: C[C@@]12CC[C@H]3[C@H]4N(C1)[C@H]1[C@@H]2[C@@]3([C@@H]2[C@]3(C1)[C@H]4C[C@H](C2)C(=O)C3)O.C(Cl)(Cl)Cl
• Title of publication: A Benzyne Insertion Approach to Hetisine-Type Diterpenoid Alkaloids: Synthesis of Cossonidine (Davisine).
• Authors of publication: Kou, Kevin G. M.; Pflueger, Jason J.; Kiho, Toshihiro; Morrill, Louis C.; Fisher, Ethan L.; Clagg, Kyle; Lebold, Terry P.; Kisunzu, Jessica K.; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 26
• Pages of publication: 8105 - 8109
• a: 10.7865 ± 0.0002 Å
• b: 12.1566 ± 0.0002 Å
• c: 14.757 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1935.04 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No