Information card for entry 1566133

Structure parameters

• Formula: C24 H33 N O5
• Calculated formula: C24 H33 N O5
• SMILES: [C@H]12[C@](CC/C=C(/CC[C@@H]3[C@@H]1OC(=O)[C@H]3CNc1ccc(cc1)O)C)(C)O2.C(=O)(C)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: 11.34175 ± 0.00018 Å
• b: 8.21411 ± 0.00013 Å
• c: 12.44906 ± 0.00019 Å
• α: 90°
• β: 107.158 ± 0.0016°
• γ: 90°
• Cell volume: 1108.17 ± 0.03 ų
• Cell temperature: 99.98 ± 0.12 K
• Ambient diffraction temperature: 99.98 ± 0.12 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: 0.0345
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No