Crystallography Open Database

Information card for entry 1505258

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Structure parameters

Formula	C23 H20 S
Calculated formula	C23 H20 S
SMILES	S(C(=C(CC=C)\c1ccccc1)\c1ccccc1)c1ccccc1
Title of publication	Nickel-catalyzed thioallylation of alkynes with allyl phenyl sulfides.
Authors of publication	Hua, Ruimao; Takeda, Hideaki; Onozawa, Shun-ya; Abe, Yoshimoto; Tanaka, Masato
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	2
Pages of publication	263 - 266
a	16.382 ± 0.002 Å
b	17.248 ± 0.002 Å
c	6.272 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1772.2 ± 0.9 Å³
Cell temperature	203.2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505258.cif
201954	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.	1505258.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505258.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505258.cif
45463	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505257, 1505258 via cif-deposit CGI script.	1505258.cif