Information card for entry 4517722

Structure parameters

• Formula: C22 H24 O6
• Calculated formula: C22 H24 O6
• SMILES: O1C[C@H]2[C@@H](c3c1cc(OC)c(OC)c3)[C@H]1[C@@H]2COc2c1cc(OC)c(OC)c2.O1C[C@@H]2[C@H](c3c1cc(OC)c(OC)c3)[C@@H]1[C@H]2COc2c1cc(OC)c(OC)c2
• Title of publication: Antitumor Potential of the Isoflavonoids (+)- and (−)-2,3,9-Trimethoxypterocarpan: Mechanism-of-Action Studies
• Authors of publication: Farias, Kaio; da Costa, Roner F.; Meira, Assuero S.; Diniz-Filho, Jairo; Bezerra, Eveline M.; Freire, Valder N.; Guest, Prue; Nikahd, Maryam; Ma, Xinghua; Gardiner, Michael G.; Banwell, Martin G.; de Oliveira, Maria da C. F.; de Moraes, Manoel O.; do Ó Pessoa, Claudia
• Journal of publication: ACS Medicinal Chemistry Letters
• Year of publication: 2020
• a: 16.0596 ± 0.0019 Å
• b: 4.9375 ± 0.0007 Å
• c: 24.003 ± 0.003 Å
• α: 90°
• β: 104.836 ± 0.012°
• γ: 90°
• Cell volume: 1839.8 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.1554
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No