Crystallography Open Database

Information card for entry 7158188

Preview

Coordinates	7158188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 N2 O2 P
Calculated formula	C26 H25 N2 O2 P
SMILES	P(=O)(C1C(=C(Oc2c1cccc2)N)C#N)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
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	12.9952 ± 0.0005 Å
b	11.0767 ± 0.0005 Å
c	15.1578 ± 0.0006 Å
α	90°
β	93.224 ± 0.004°
γ	90°
Cell volume	2178.42 ± 0.16 Å³
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	0.0553
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268948 (current)	2021-09-06	cif/ Updating files of 7158185, 7158186, 7158187, 7158188, 7158189 Original log message: Adding full bibliography for 7158185--7158189.cif.	7158188.cif
267720	2021-07-23	cif/ Adding structures of 7158185, 7158186, 7158187, 7158188, 7158189 via cif-deposit CGI script.	7158188.cif