Crystallography Open Database

Information card for entry 7158086

Preview

Coordinates	7158086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O5
Calculated formula	C23 H21 N O5
SMILES	O=C1c2ccccc2OC2N(C(=O)CC(C1=2)c1ccccc1)C(=O)OC(C)(C)C
Title of publication	N-Heterocyclic carbene-catalyzed [3 + 3] annulation of bromoenals with 2-aminochromones to access chromeno[2,3-<i>b</i>]pyridinones.
Authors of publication	Jiang, Pengrui; Guo, Jingcheng; Gong, Minghua; Zhou, Xiangui; Cao, Wei; Fu, Zhenqian; Huang, Wei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	22
Pages of publication	4882 - 4886
a	9.8017 ± 0.0007 Å
b	10.5096 ± 0.0006 Å
c	10.5266 ± 0.0009 Å
α	89.694 ± 0.006°
β	63.187 ± 0.008°
γ	89.901 ± 0.005°
Cell volume	967.76 ± 0.14 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0803
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1832
Weighted residual factors for all reflections included in the refinement	0.1939
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
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
267234 (current)	2021-07-05	cif/ Updating files of 7158086 Original log message: Adding full bibliography for 7158086.cif.	7158086.cif
265402	2021-05-21	cif/ Adding structures of 7158086 via cif-deposit CGI script.	7158086.cif