Crystallography Open Database

Information card for entry 1506604

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Structure parameters

Formula	C23 H19 Br O3 S
Calculated formula	C23 H19 Br O3 S
SMILES	c1(cccc2c1C(=C(\c1ccc(cc1)OC)Br)\c1c(cccc1OC)S2)OC
Title of publication	Evidence for a transition state model compound of in-plane vinylic SN2 reaction.
Authors of publication	Yamaguchi, Torahiko; Yamamoto, Yohsuke; Fujiwara, Yoshihisa; Tanimoto, Yoshifumi
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	13
Pages of publication	2739 - 2742
a	22.936 ± 0.0005 Å
b	9.075 ± 0.0002 Å
c	21.087 ± 0.0006 Å
α	90°
β	111.338 ± 0.001°
γ	90°
Cell volume	4088.26 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.2392
Weighted residual factors for all reflections included in the refinement	0.2594
Goodness-of-fit parameter for all reflections included in the refinement	2.005
Diffraction radiation wavelength	0.71069 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.	1506604.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.	1506604.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506604.cif
50435	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506604 via cif-deposit CGI script.	1506604.cif