Information card for entry 1566134

Structure parameters

• Formula: C22 H29 N O3
• Calculated formula: C22 H29 N O3
• SMILES: C1(=O)[C@H]([C@H]2[C@@H]([C@@H]3[C@](CC/C=C(/CC2)C)(C)O3)O1)CNc1ccc(cc1)C
• Title of publication: Aniline-containing derivatives of parthenolide: Synthesis and anti-chronic lymphocytic leukaemia activity
• Authors of publication: Quy, Alex S.; Li, Xingjian; Male, Louise; Stankovic, Tatjana; Agathanggelou, Angelo; Fossey, John S.
• Journal of publication: Tetrahedron
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 48
• Pages of publication: 131631
• a: 11.1281 ± 0.0003 Å
• b: 7.1835 ± 0.0002 Å
• c: 11.805 ± 0.0003 Å
• α: 90°
• β: 93.143 ± 0.002°
• γ: 90°
• Cell volume: 942.26 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No