Crystallography Open Database

Information card for entry 7158185

Preview

Coordinates	7158185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N2 O4 P
Calculated formula	C18 H25 N2 O4 P
SMILES	P(=O)(OCCCC)(OCCCC)C1C(=C(Oc2c1cccc2)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	14.4732 ± 0.0003 Å
b	8.9061 ± 0.0002 Å
c	15.9214 ± 0.0004 Å
α	90°
β	109.314 ± 0.002°
γ	90°
Cell volume	1936.76 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.0575
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7158185.cif
267720	2021-07-23	cif/ Adding structures of 7158185, 7158186, 7158187, 7158188, 7158189 via cif-deposit CGI script.	7158185.cif