Information card for entry 4121395

Structure parameters

• Formula: C20 H23 Cl3 N2 O3
• Calculated formula: C20 H23 Cl3 N2 O3
• SMILES: O[C@@]12N3C(=O)C=C2c2c(NC(=O)CC[C@]1(CCC3)CC)cccc2.C(Cl)(Cl)Cl.O[C@]12N3C(=O)C=C2c2c(NC(=O)CC[C@@]1(CCC3)CC)cccc2.C(Cl)(Cl)Cl
• Title of publication: Enantioselective Total Syntheses of Leuconolam-Leuconoxine-Mersicarpine Group Monoterpene Indole Alkaloids
• Authors of publication: Zhengren Xu; Qian Wang; Jieping Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 19127 - 19130
• a: 9.3613 ± 0.0003 Å
• b: 12.1715 ± 0.0004 Å
• c: 17.8394 ± 0.0006 Å
• α: 90°
• β: 97.558 ± 0.003°
• γ: 90°
• Cell volume: 2014.98 ± 0.12 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No