Crystallography Open Database

Information card for entry 1503921

Preview

Coordinates	1503921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N O1.5 S
Calculated formula	C21 H22 N O1.5 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	9.7337 ± 0.0007 Å
b	9.7337 ± 0.0007 Å
c	32.624 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	2676.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
176435 (current)	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.	1503921.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503921.cif
39192	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503921 via cif-deposit CGI script.	1503921.cif