Crystallography Open Database

Information card for entry 1555046

Preview

Coordinates	1555046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 O6
Calculated formula	C23 H20 O6
SMILES	c1(=O)c2c(c3c(cccc3)C2(C(=O)OCC)C(=O)OCC)c2c(cc(cc2)C)o1
Title of publication	A simple approach to indeno-coumarins via visible-light-induced cyclization of aryl alkynoates with diethyl bromomalonate
Authors of publication	Li, Qingrui; Yin, Yunnian; Li, Yabo; Zhang, Jianye; Huang, Mengmeng; Kim, Jung Keun; Wu, Yangjie
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3238
a	7.7957 ± 0.0007 Å
b	10.1827 ± 0.0006 Å
c	12.7574 ± 0.0008 Å
α	79.033 ± 0.005°
β	76.634 ± 0.007°
γ	77.369 ± 0.006°
Cell volume	950.96 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
238294 (current)	2019-11-24	cif/ Adding structures of 1555046, 1555047, 1555048, 1555049, 1555050 via cif-deposit CGI script.	1555046.cif