Information card for entry 2023070

Structure parameters

• Chemical name: 2,4-Diamino-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-oxo-6,7,8,9-tetrahydro-5<i>H</i>-chromeno[2,3-<i>b</i>]pyridine-3-carbonitrile–dimethylformamide–water (1/1/1)
• Formula: C25 H31 N5 O6
• Calculated formula: C25 H31 N5 O6
• SMILES: n1c(N)c(c(N)c2C(C3=C(CC(CC3=O)(C)C)Oc12)c1cc(OC)c(O)cc1)C#N.C(=O)N(C)C.O
• Title of publication: Crystal structure of 2,4-di-amino-5-(4-hy-droxy-3-meth-oxy-phen-yl)-8,8-dimethyl-6-oxo-6,7,8,9-tetra-hydro-5<i>H</i>-chromeno[2,3-<i>b</i>]pyridine-3-carbo-nitrile-di-methyl-formamide-water (1/1/1).
• Authors of publication: Metwally, Nadia H.; Elgemeie, Galal H.; Abd Al-Latif, El-Shimaa S M; Jones, Peter G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 396 - 400
• a: 9.9055 ± 0.0002 Å
• b: 15.96 ± 0.0003 Å
• c: 16.4794 ± 0.0004 Å
• α: 90°
• β: 106.344 ± 0.002°
• γ: 90°
• Cell volume: 2499.98 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No