Information card for entry 7158187

Structure parameters

• Formula: C26 H25 N2 O5 P
• Calculated formula: C26 H25 N2 O5 P
• SMILES: P(=O)(OCc1ccccc1)(OCc1ccccc1)C1C(=C(Oc2c1cccc2OCC)N)C#N
• 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: 9.9066 ± 0.0004 Å
• b: 9.9454 ± 0.0004 Å
• c: 12.3415 ± 0.0006 Å
• α: 102.791 ± 0.004°
• β: 101.823 ± 0.004°
• γ: 90.163 ± 0.003°
• Cell volume: 1159.14 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No