Crystallography Open Database

Information card for entry 1503423

Preview

Coordinates	1503423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 F3 N O2 S
Calculated formula	C19 H18 F3 N O2 S
SMILES	S(=O)(=O)(NC1CC/C1=C\c1ccc(cc1)C(F)(F)F)c1ccc(C)cc1
Title of publication	Gold(I)-catalyzed ring expansions of unactivated alkynylcyclopropanes to (e)-2-alkylidenecyclobutanamines in the presence of sulfonamides.
Authors of publication	Ye, Siyu; Yu, Zhi-Xiang
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	804 - 807
a	16.221 ± 0.003 Å
b	6.3082 ± 0.0013 Å
c	18.484 ± 0.004 Å
α	90°
β	106.31 ± 0.03°
γ	90°
Cell volume	1815.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.146
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503423.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503423.cif
37294	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503423 via cif-deposit CGI script.	1503423.cif