Information card for entry 1554338

Structure parameters

• Formula: C20 H25 N O4
• Calculated formula: C20 H25 N O4
• SMILES: O1c2c(c(=O)n(C)c3ccccc23)[C@H]2[C@H]([C@@](O)(CC[C@@H]2C1(C)C)C)O.O1c2c(c(=O)n(C)c3ccccc23)[C@@H]2[C@@H]([C@](O)(CC[C@H]2C1(C)C)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: 17.0841 ± 0.0012 Å
• b: 18.7193 ± 0.0011 Å
• c: 11.1858 ± 0.0007 Å
• α: 90°
• β: 100.62 ± 0.007°
• γ: 90°
• Cell volume: 3516 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No