Crystallography Open Database

Information card for entry 1502568

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Structure parameters

Formula	C16 H23 N O S2 Si
Calculated formula	C16 H23 N O S2 Si
SMILES	S(c1ccc(cc1)C)CC(N1C(=O)SC=C1)C[Si](C)(C)C
Title of publication	Nucleophilic ortho allylation of aryl and heteroaryl sulfoxides.
Authors of publication	Eberhart, Andrew J.; Imbriglio, Jason E.; Procter, David J.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	21
Pages of publication	5882 - 5885
a	6.2191 ± 0.001 Å
b	10.17 ± 0.0016 Å
c	15.271 ± 0.002 Å
α	106.094 ± 0.002°
β	96.229 ± 0.003°
γ	99.146 ± 0.003°
Cell volume	904.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.406
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
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.	1502568.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.	1502568.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502568.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502568.cif
35857	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502568 via cif-deposit CGI script.	1502568.cif