Crystallography Open Database

Information card for entry 1518126

Preview

Coordinates	1518126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 Br2 O S
Calculated formula	C21 H12 Br2 O S
SMILES	Brc1cc(Br)cc(c2c(c3ccccc3)sc3c(c2=O)cccc3)c1
Title of publication	Nickel-catalyzed reaction of thioisatins and alkynes: a facile synthesis of thiochromones.
Authors of publication	Inami, Tasuku; Kurahashi, Takuya; Matsubara, Seijiro
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5660 - 5662
a	10.4731 ± 0.0008 Å
b	14.7286 ± 0.0011 Å
c	11.7998 ± 0.0009 Å
α	90°
β	93.328 ± 0.001°
γ	90°
Cell volume	1817.1 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0437
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518126.cif
127263	2014-11-12	cif/ Updating files of 1518126, 1518127, 1518128, 1518129, 1518130 Original log message: Adding full bibliography for 1518126--1518130.cif.	1518126.cif
126052	2014-10-30	cif/ Adding structures of 1518126 via cif-deposit CGI script.	1518126.cif