Information card for entry 1554343

Structure parameters

• Formula: C20 H23 N O2
• Calculated formula: C20 H23 N O2
• SMILES: C12=Cc3c(=O)n(C)c4ccccc4c3OC1(CCCC2(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: 10.2096 ± 0.0003 Å
• b: 12.8487 ± 0.0004 Å
• c: 12.9425 ± 0.0004 Å
• α: 90°
• β: 107.01 ± 0.004°
• γ: 90°
• Cell volume: 1623.53 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No