Crystallography Open Database

Information card for entry 7122630

Preview

Coordinates	7122630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28 N2 O3
Calculated formula	C29 H28 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	8.063 ± 0.017 Å
b	15.52 ± 0.03 Å
c	19.7 ± 0.04 Å
α	90°
β	99.82 ± 0.03°
γ	90°
Cell volume	2429 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1913
Weighted residual factors for all reflections included in the refinement	0.2245
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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.	7122630.cif
212160	2018-11-24	cif/ Adding structures of 7122630 via cif-deposit CGI script.	7122630.cif