Information card for entry 1554337

Structure parameters

• Formula: C20 H24 Cl N O3
• Calculated formula: C20 H24 Cl N O3
• SMILES: O=c1n(c2c(c3c1[C@H]1[C@@H](Cl)[C@](O)(CC[C@H]1C(O3)(C)C)C)cccc2)C.O=c1n(c2c(c3c1[C@@H]1[C@H](Cl)[C@@](O)(CC[C@@H]1C(O3)(C)C)C)cccc2)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: 11.4568 ± 0.0005 Å
• b: 11.4834 ± 0.0003 Å
• c: 14.2866 ± 0.0007 Å
• α: 94.508 ± 0.003°
• β: 106.183 ± 0.004°
• γ: 90.764 ± 0.002°
• Cell volume: 1798.31 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No