Crystallography Open Database

Information card for entry 7122631

Preview

Coordinates	7122631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 N2 O3
Calculated formula	C30 H30 N2 O3
Title of publication	Carbon-nitrogen bond cleavage of pyridine with two molecular substituted allenoates: access to 2-arylpyrimidin-4(3H)-one.
Authors of publication	Jin, Tao; Yuan, Hongdong; Su, Shikuan; Jia, Xueshun; Li, Chunju; Li, Jian; Fang, Jianhui
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	100
Pages of publication	14128 - 14131
a	8.186 ± 0.006 Å
b	11.746 ± 0.009 Å
c	14.341 ± 0.011 Å
α	105.73 ± 0.009°
β	96.421 ± 0.009°
γ	101.473 ± 0.009°
Cell volume	1280.5 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
228524 (current)	2019-11-17	cif/ Updating files of 7122630, 7122631 Original log message: Adding full bibliography for 7122630--7122631.cif.	7122631.cif
212161	2018-11-24	cif/ Adding structures of 7122631 via cif-deposit CGI script.	7122631.cif