Information card for entry 7158186

Structure parameters

• Formula: C24 H20 N3 O2 P
• Calculated formula: C24 H20 N3 O2 P
• SMILES: P(=O)(C1C(=C(Oc2c1cccc2)N)C#N)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: PMDTA-catalyzed multicomponent synthesis and biological activity of 2-amino-4H-chromenes containing a phosphonate or phosphine oxide moiety.
• Authors of publication: Tajti, Ádám; Szabó, Kármen Emőke; Popovics-Tóth, Nóra; Iskanderov, Javad; Perdih, Franc; Hackler, László; Kari, Beáta; Puskás, László G; Bálint, Erika
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 31
• Pages of publication: 6883 - 6891
• a: 12.3634 ± 0.0007 Å
• b: 10.7573 ± 0.0006 Å
• c: 15.9936 ± 0.0008 Å
• α: 90°
• β: 101.939 ± 0.005°
• γ: 90°
• Cell volume: 2081.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No