Information card for entry 1546959

Structure parameters

• Formula: C18 H14 O6
• Calculated formula: C18 H14 O6
• SMILES: c1(cc2c(cc1)C(=O)[C@@H]1[C@@H](COc3c1cc1c(c3)OCO1)O2)OC
• Title of publication: Isoflavones and Rotenoids from the Leaves of Millettia oblata ssp. teitensis.
• Authors of publication: Deyou, Tsegaye; Marco, Makungu; Heydenreich, Matthias; Pan, Fangfang; Gruhonjic, Amra; Fitzpatrick, Paul A.; Koch, Andreas; Derese, Solomon; Pelletier, Jerry; Rissanen, Kari; Yenesew, Abiy; Erdélyi, Máté
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 2060 - 2066
• a: 5.19667 ± 0.00005 Å
• b: 13.40708 ± 0.00009 Å
• c: 42.3221 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2948.67 ± 0.04 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No