Crystallography Open Database

Information card for entry 7225655

Preview

Coordinates	7225655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H8 F3 I N0 O2
Calculated formula	C16 H8 F3 I O2
SMILES	c1ccccc1c1c(c(=O)oc2cc(ccc12)C(F)(F)F)I
Title of publication	Sunlight-promoted cyclization versus decarboxylation in the reaction of alkynoates with N-iodosuccinimide: easy access to 3-iodocoumarins
Authors of publication	Ni, Shengyang; Cao, Jia; Mei, Haibo; Han, Jianlin; Li, Shuhua; Pan, Yi
Journal of publication	Green Chem.
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	3935
a	10.392 ± 0.0011 Å
b	15.7128 ± 0.0016 Å
c	9.0091 ± 0.001 Å
α	90°
β	102.556 ± 0.003°
γ	90°
Cell volume	1435.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0402
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
185560 (current)	2016-08-07	cif/ Updating files of 7225655 Original log message: Adding full bibliography for 7225655.cif.	7225655.cif
183899	2016-06-24	cif/ Adding structures of 7225655 via cif-deposit CGI script.	7225655.cif