Crystallography Open Database

Information card for entry 1503920

Preview

Coordinates	1503920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O S
Calculated formula	C21 H21 N O S
SMILES	S(=O)(c1c(cccc1)c1nc(ccc1CC)C)c1ccc(cc1)C
Title of publication	Conformational preferences of a polar biaryl: a phase- and enantiomeric purity-dependent molecular hinge.
Authors of publication	Clayden, Jonathan; Fletcher, Stephen P.; Rowbottom, S. J. M.; Helliwell, Madeleine
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2313 - 2316
a	8.0655 ± 0.0004 Å
b	19.1953 ± 0.001 Å
c	11.1304 ± 0.0006 Å
α	90°
β	92.144 ± 0.001°
γ	90°
Cell volume	1722 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1503920.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503920.cif
39191	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503920 via cif-deposit CGI script.	1503920.cif