Information card for entry 2022141

Structure parameters

• Common name: Negletein
• Chemical name: 5,6-Dihydroxy-7-methoxy-2-phenyl-4<i>H</i>-chromen-4-one
• Formula: C16 H12 O5
• Calculated formula: C16 H12 O5
• SMILES: O1C(=CC(=O)c2c(O)c(O)c(OC)cc12)c1ccccc1
• Title of publication: Crystal structures of the flavonoid Oroxylin A and the regioisomers Negletein and Wogonin
• Authors of publication: De Grano, Ruel Valerio Robles; Vashchenko, Elena V.; Nisar, Madiha; Sung, Herman H.-Y.; Vashchenko, Valerii V.; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 490 - 499
• a: 9.78509 ± 0.00013 Å
• b: 15.8032 ± 0.0002 Å
• c: 8.33104 ± 0.00011 Å
• α: 90°
• β: 91.3453 ± 0.0011°
• γ: 90°
• Cell volume: 1287.92 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 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: 0.0346
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes