Crystallography Open Database

Information card for entry 1515677

Preview

Coordinates	1515677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25.5 H29.5 Cl1.5 N O2 S
Calculated formula	C25.5 H29.5 Cl1.5 N O2 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)N1C[C@@H]2[C@H]([C@@]2(C1)C1[C@H]2CCCC[C@@H]12)c1ccccc1.C(Cl)(Cl)Cl.S(=O)(=O)(c1ccc(cc1)C)N1C[C@H]2[C@@H]([C@]2(C1)C1[C@@H]2CCCC[C@H]12)c1ccccc1.C(Cl)(Cl)Cl
Title of publication	Mechanism of the gold-catalyzed cyclopropanation of alkenes with 1,6-enynes
Authors of publication	Pérez-Galán, Patricia; Herrero-Gómez, Elena; Hog, Daniel T.; Martin, Nolwenn J. A.; Maseras, Feliu; Echavarren, Antonio M.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	1
Pages of publication	141
a	35.8601 ± 0.0011 Å
b	6.0216 ± 0.0002 Å
c	23.1924 ± 0.0006 Å
α	90°
β	111.979 ± 0.001°
γ	90°
Cell volume	4644.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.077
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
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.	1515677.cif
111902	2014-04-28	cif/ Adding structures of 1515677, 1515678, 1515679, 1515680, 1515681, 1515682, 1515683 via cif-deposit CGI script.	1515677.cif