Crystallography Open Database

Information card for entry 1502188

Preview

Coordinates	1502188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 O2 S
Calculated formula	C21 H22 O2 S
SMILES	S(=O)(c1ccc(cc1)C)[C@H]1[C@@H]2CC[C@H]1C=C2c1ccc(OC)cc1
Title of publication	Sulfoxide-alkene hybrids: a new class of chiral ligands for the Hayashi-Miyaura reaction.
Authors of publication	Thaler, Tobias; Guo, Li-Na; Steib, Andreas K.; Raducan, Mihai; Karaghiosoff, Konstantin; Mayer, Peter; Knochel, Paul
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	12
Pages of publication	3182 - 3185
a	6.423 ± 0.0004 Å
b	7.4429 ± 0.0005 Å
c	17.9557 ± 0.0012 Å
α	90°
β	90.051 ± 0.006°
γ	90°
Cell volume	858.39 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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.	1502188.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502188.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502188.cif
35498	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502188, 1502189 via cif-deposit CGI script.	1502188.cif