Crystallography Open Database

Information card for entry 4038069

Preview

Coordinates	4038069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N3 O2
Calculated formula	C18 H17 N3 O2
SMILES	O=C(c1c(n2c(nc1)cc(cc2)C)=Nc1c(OC)cccc1)C
Title of publication	Tf<sub>2</sub>O-Mediated Cyclization of α-Acyl-β-(2-aminopyridinyl)acrylamides: Access to N-Substituted 4<i>H</i>-Pyrido[1,2-<i>a</i>]pyrimidin-4-imines.
Authors of publication	Bhujanga Rao, Chitturi; Zhang, Ning; Hu, Jiana; Wang, Yu; Liang, Yongjiu; Zhang, Rui; Yuan, Jingwen; Dong, Dewen
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4695 - 4705
a	13.2254 ± 0.0003 Å
b	7.5242 ± 0.0002 Å
c	30.3701 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3022.15 ± 0.13 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250099 (current)	2020-04-04	cif/ Updating files of 4038069 Original log message: Adding full bibliography for 4038069.cif.	4038069.cif
249508	2020-03-19	cif/ Adding structures of 4038069 via cif-deposit CGI script.	4038069.cif