Crystallography Open Database

Information card for entry 1545778

Preview

Coordinates	1545778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 O2 Se
Calculated formula	C14 H12 O2 Se
SMILES	c1ccccc1[Se]c1c(c(ccc1)C)C(=O)O
Title of publication	Ruthenium(II)-Catalyzed ortho-C-H Chalcogenation of Benzoic Acids via Weak O-Coordination: Synthesis of Chalcogenoxanthones.
Authors of publication	Mandal, Anup; Dana, Suman; Sahoo, Harekrishna; Grandhi, Gowri Sankar; Baidya, Mahiuddin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2430 - 2433
a	7.4743 ± 0.0006 Å
b	17.3909 ± 0.0014 Å
c	10.0665 ± 0.0006 Å
α	90°
β	107.933 ± 0.003°
γ	90°
Cell volume	1244.92 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0608
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
197488 (current)	2017-06-05	cif/ Updating files of 1545778, 1545779 Original log message: Adding full bibliography for 1545778--1545779.cif.	1545778.cif
195671	2017-04-22	cif/ Adding structures of 1545778 via cif-deposit CGI script.	1545778.cif