Crystallography Open Database

Information card for entry 1503472

Preview

Coordinates	1503472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 F N O3 S
Calculated formula	C22 H24 F N O3 S
SMILES	S(=O)(=O)(N(Cc1ccc(F)cc1)/C=C\1C[C@@H]2CCCO[C@H]12)c1ccc(cc1)C.S(=O)(=O)(N(Cc1ccc(F)cc1)/C=C\1C[C@H]2CCCO[C@@H]12)c1ccc(cc1)C
Title of publication	Formal intermolecular [2 + 2] cycloaddition reaction of alleneamides with alkenes via gold catalysis.
Authors of publication	Li, Xiao-Xiao; Zhu, Li-Li; Zhou, Wen; Chen, Zili
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	2
Pages of publication	436 - 439
a	6.2359 ± 0.0012 Å
b	20.924 ± 0.004 Å
c	15.489 ± 0.003 Å
α	90°
β	91.34 ± 0.03°
γ	90°
Cell volume	2020.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0779
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1503472.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503472.cif
37854	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503472 via cif-deposit CGI script.	1503472.cif