Information card for entry 1554336

Structure parameters

• Chemical name: (1R,2R,4aS,12bS)-1-chloro-2-hydroxy-2,5,5,7-tetramethyl-1,2,3,4,4a,5,7,12b-octahydro-12H-isochromeno[3,4-b]quinolin-12-one
• Formula: C20.57 H26.27 Cl N O3.57
• Calculated formula: C20 H24 Cl N O3
• SMILES: Cl[C@@H]1[C@@H]2C3C(=O)c4c(N(C=3OC([C@H]2CC[C@]1(O)C)(C)C)C)cccc4
• Title of publication: Searching for original natural products by molecular networking: detection, isolation and total synthesis of chloroaustralasines
• Authors of publication: Olivon, F.; Apel, C.; Retailleau, P.; Allard, P. M.; Wolfender, J. L.; Touboul, D.; Roussi, F.; Litaudon, M.; Desrat, S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 14
• Pages of publication: 2171
• a: 18.4603 ± 0.0003 Å
• b: 16.6736 ± 0.0003 Å
• c: 13.8087 ± 0.001 Å
• α: 90°
• β: 103.239 ± 0.007°
• γ: 90°
• Cell volume: 4137.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No