Information card for entry 2243464

Structure parameters

• Chemical name: 3-(3,4-Dimethoxyphenyl)-4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
• Formula: C27 H29 N O7
• Calculated formula: C27 H29 N O7
• SMILES: C1(=O)[C@H]([C@H](c2ccc(cc2)OC)N1c1cc(c(c(c1)OC)OC)OC)c1cc(c(cc1)OC)OC.C1(=O)[C@@H]([C@@H](c2ccc(cc2)OC)N1c1cc(c(c(c1)OC)OC)OC)c1cc(c(cc1)OC)OC
• 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: 8.858 ± 0.002 Å
• b: 22.769 ± 0.005 Å
• c: 12.822 ± 0.002 Å
• α: 90°
• β: 109.839 ± 0.006°
• γ: 90°
• Cell volume: 2432.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes