Information card for entry 7243994

Structure parameters

• Formula: C21 H20 N2 O6
• Calculated formula: C21 H20 N2 O6
• SMILES: Oc1c(c(O)cc(O)c1)C(=O)CCc1ccc(O)cc1.O=C(N)c1cnccc1
• Title of publication: Polymorphism and distinct physicochemical properties of the phloretin–nicotinamide cocrystal
• Authors of publication: Aitipamula, Srinivasulu; Shan, Loke Pei; Gupta, Krishna M.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 560 - 570
• a: 7.5119 ± 0.0001 Å
• b: 7.5163 ± 0.0002 Å
• c: 17.4195 ± 0.0003 Å
• α: 90°
• β: 101.945 ± 0.002°
• γ: 90°
• Cell volume: 962.24 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No