Information card for entry 1554339

Structure parameters

• Formula: C20 H24 Cl N O5
• Calculated formula: C20 H24 Cl N O5
• SMILES: N1(C(=O)[C@]2(Cl)[C@](O)(OC([C@H]3[C@]2([C@@H]2[C@@](O2)(CC3)C)O)(C)C)c2ccccc12)C.N1(C(=O)[C@@]2(Cl)[C@@](O)(OC([C@@H]3[C@@]2([C@H]2[C@](O2)(CC3)C)O)(C)C)c2ccccc12)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: 11.3027 ± 0.0005 Å
• b: 7.2512 ± 0.0002 Å
• c: 23.102 ± 0.0016 Å
• α: 90°
• β: 98.784 ± 0.007°
• γ: 90°
• Cell volume: 1871.19 ± 0.17 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: 0.0596
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No