Crystallography Open Database

Information card for entry 1503473

Preview

Coordinates	1503473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 F2 N2 O4 S2
Calculated formula	C34 H32 F2 N2 O4 S2
SMILES	S(=O)(=O)(N(/C=C1/CC(=C)C1N(S(=O)(=O)c1ccc(cc1)C)Cc1ccc(F)cc1)Cc1ccc(F)cc1)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	8.4193 ± 0.0013 Å
b	9.0149 ± 0.0012 Å
c	23.033 ± 0.003 Å
α	91.14 ± 0.004°
β	99.797 ± 0.004°
γ	117.495 ± 0.006°
Cell volume	1518.4 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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.	1503473.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503473.cif
37855	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503473 via cif-deposit CGI script.	1503473.cif