Information card for entry 2207526

Structure parameters

• Chemical name: 1,3-Bis(3,4,5-trimethoxyphenyl)-2,3-epoxypropanone
• Formula: C21 H24 O8
• Calculated formula: C21 H24 O8
• SMILES: c1(cc(c(c(c1)OC)OC)OC)[C@@H]1[C@@H](C(=O)c2cc(c(c(c2)OC)OC)OC)O1.c1(cc(c(c(c1)OC)OC)OC)[C@H]1[C@H](C(=O)c2cc(c(c(c2)OC)OC)OC)O1
• Title of publication: 1,3-Bis(3,4,5-trimethoxyphenyl)-2,3-epoxypropanone: an anticancer chalcone epoxide
• Authors of publication: Cuthbertson, Timothy; Groy, Thomas L.; Rose, Seth D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4300 - o4302
• a: 18.5563 ± 0.0011 Å
• b: 7.7666 ± 0.0005 Å
• c: 27.4354 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3954 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes