Information card for entry 1554342

Structure parameters

• Formula: C20 H26 Cl N O4
• Calculated formula: C20 H26 Cl N O4
• SMILES: Cl[C@H]1[C@@H]2c3c(=O)n(c4c(c3OC([C@@H]2CC[C@@]1(O)C)(C)C)cccc4)C.O.Cl[C@@H]1[C@H]2c3c(=O)n(c4c(c3OC([C@H]2CC[C@]1(O)C)(C)C)cccc4)C.O
• 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: 16.127 ± 0.0008 Å
• b: 7.209 ± 0.0004 Å
• c: 16.3705 ± 0.0009 Å
• α: 90°
• β: 91.08 ± 0.005°
• γ: 90°
• Cell volume: 1902.89 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No