Information card for entry 1517671

Structure parameters

• Formula: C22 H19 F O2
• Calculated formula: C22 H19 F O2
• SMILES: c1cccc(c1F)[C@H]1[C@@H]2[C@@H]3C[C@H]1C(=C[C@@H]3c1c2cccc1)C(=O)OC.c1cccc(c1F)[C@@H]1[C@H]2[C@H]3C[C@@H]1C(=C[C@H]3c1c2cccc1)C(=O)OC
• Title of publication: Synthesis of a novel polycyclic ring scaffold with antimitotic properties via a selective domino Heck‒Suzuki reaction
• Authors of publication: Alza, Esther; Laraia, Luca; Ibbeson, Brett M.; Collins, Súil; Galloway, Warren R. J. D.; Stokes, Jamie E.; Venkitaraman, Ashok R.; Spring, David R.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 390
• a: 15.5436 ± 0.0006 Å
• b: 8.7069 ± 0.0003 Å
• c: 12.5382 ± 0.0003 Å
• α: 90°
• β: 92.769 ± 0.001°
• γ: 90°
• Cell volume: 1694.9 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No