Information card for entry 1554341

Structure parameters

• Formula: C20 H22 Cl N O4
• Calculated formula: C20 H22 Cl N O4
• SMILES: n1(c(=O)c2c(c3ccccc13)OC([C@H]1[C@]32OO[C@@]([C@@H]3Cl)(CC1)C)(C)C)C.n1(c(=O)c2c(c3ccccc13)OC([C@@H]1[C@@]32OO[C@]([C@H]3Cl)(CC1)C)(C)C)C
• 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: 17.278 ± 0.002 Å
• b: 12.6989 ± 0.001 Å
• c: 17.255 ± 0.002 Å
• α: 90°
• β: 102.191 ± 0.013°
• γ: 90°
• Cell volume: 3700.6 ± 0.7 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: 0.1125
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No