Information card for entry 2018531

Structure parameters

• Common name: baicalein‒nicotinamide (1/1)
• Chemical name: pyridine-3-carboxamide‒5,6,7-trihydroxy-2-phenyl-4<i>H</i>-chromen-4-one (1/1)
• Formula: C21 H16 N2 O6
• Calculated formula: C21 H16 N2 O6
• SMILES: o1c(cc(=O)c2c(O)c(O)c(O)cc12)c1ccccc1.O=C(N)c1cnccc1
• Title of publication: A 1:1 cocrystal of baicalein with nicotinamide
• Authors of publication: Sowa, Michał; Ślepokura, Katarzyna; Matczak-Jon, Ewa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o262 - o265
• a: 5.248 ± 0.002 Å
• b: 11.422 ± 0.003 Å
• c: 14.952 ± 0.004 Å
• α: 84.38 ± 0.03°
• β: 82.29 ± 0.03°
• γ: 79.83 ± 0.03°
• Cell volume: 871.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes