Information card for entry 2243461

Structure parameters

• Chemical name: 3-(4-Fluorophenyl)-4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
• Formula: C25 H24 F N O5
• Calculated formula: C25 H24 F N O5
• SMILES: C1(=O)[C@H]([C@H](c2ccc(cc2)OC)N1c1cc(c(c(c1)OC)OC)OC)c1ccc(cc1)F.C1(=O)[C@@H]([C@@H](c2ccc(cc2)OC)N1c1cc(c(c(c1)OC)OC)OC)c1ccc(cc1)F
• Title of publication: Azetidin-2-ones: structures of antimitotic compounds based on the 1-(3,4,5-trimethoxyphenyl)azetidin-2-one core
• Authors of publication: Twamley, Brendan; O'Boyle, Niamh M.; Meegan, Mary J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1187 - 1194
• a: 18.6879 ± 0.0016 Å
• b: 9.4736 ± 0.0008 Å
• c: 24.283 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4299.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes