Information card for entry 1566135

Structure parameters

• Formula: C16 H25 O4.5
• Calculated formula: C16 H25 O4.5
• SMILES: C1(=O)C(=C)[C@H]2[C@@H]([C@H]3[C@@](C)(CC[C@H]3[C@@](C)(CC2)OC)O)O1.O
• 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: 6.42575 ± 0.00009 Å
• b: 25.7445 ± 0.0003 Å
• c: 9.53536 ± 0.00012 Å
• α: 90°
• β: 105.067 ± 0.0013°
• γ: 90°
• Cell volume: 1523.18 ± 0.03 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No