Information card for entry 1554340

Structure parameters

• Chemical name: (6aS,9R,10R,10aS)-10-chloro-9-hydroxy-6,6,9,12-tetramethyl-6,6a,7,8,9,10,10a,12-octahydro-11H-isochromeno[4,3-c]quinolin-11-one)
• Formula: C20 H24 Cl N O3
• Calculated formula: C20 H24 Cl N O3
• SMILES: Cl[C@@H]1[C@@H]2c3c(OC([C@H]2CC[C@]1(O)C)(C)C)c1c(n(c3=O)C)cccc1
• 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: 7.508 ± 0.0002 Å
• b: 11.2397 ± 0.0003 Å
• c: 21.9828 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1855.08 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1108
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No