Crystallography Open Database

Information card for entry 1505965

Preview

Structure parameters

Formula	C17 H12 Cl2 O2 S
Calculated formula	C17 H12 Cl2 O2 S
SMILES	c1(ccc(cc1)C(=O)/C=C(\C(=O)c1ccc(cc1)Cl)SC)Cl
Title of publication	Efficient C-C double-bond formation reaction via a new synthetic strategy: a self-sorting tandem reaction.
Authors of publication	Yin, Guodong; Zhou, Baohan; Meng, Xianggao; Wu, Anxin; Pan, Yuanjiang
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2245 - 2248
a	16.0885 ± 0.0017 Å
b	9.0949 ± 0.001 Å
c	11.4633 ± 0.0012 Å
α	90°
β	104.433 ± 0.002°
γ	90°
Cell volume	1624.4 ± 0.3 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 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	0.0535
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505965.cif
176729	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.	1505965.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505965.cif
47889	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505965 via cif-deposit CGI script.	1505965.cif