Crystallography Open Database

Information card for entry 1555047

Preview

Coordinates	1555047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Br O2
Calculated formula	C16 H11 Br O2
SMILES	Brc1c(=O)oc2c(c1c1ccccc1)ccc(c2)C
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	10.0036 ± 0.0011 Å
b	15.567 ± 0.0013 Å
c	8.7599 ± 0.0011 Å
α	90°
β	100.953 ± 0.011°
γ	90°
Cell volume	1339.3 ± 0.3 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	0.0661
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
238294 (current)	2019-11-24	cif/ Adding structures of 1555046, 1555047, 1555048, 1555049, 1555050 via cif-deposit CGI script.	1555047.cif