Crystallography Open Database

Information card for entry 7121485

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Structure parameters

Formula	C22 H16 N2 O
Calculated formula	C22 H16 N2 O
Title of publication	N-Heterocyclic carbene-catalyzed annulation of ynals with amidines: access to 1,2,6-trisubstituted pyrimidin-4-ones.
Authors of publication	Xie, Yangxi; Wang, Jian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	36
Pages of publication	4597 - 4600
a	23.5316 ± 0.0006 Å
b	6.7006 ± 0.0001 Å
c	24.2907 ± 0.0006 Å
α	90°
β	115.166 ± 0.003°
γ	90°
Cell volume	3466.51 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0586
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7121485.cif
228488	2019-11-17	cif/ Updating files of 7121485 Original log message: Adding full bibliography for 7121485.cif.	7121485.cif
207307	2018-04-12	cif/ Adding structures of 7121485 via cif-deposit CGI script.	7121485.cif