Crystallography Open Database

Information card for entry 4107876

Preview

Coordinates	4107876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N O2 S
Calculated formula	C18 H25 N O2 S
SMILES	C1N(C[C@@H]2[C@H]([C@H](C[C@H]12)/C=C/C)C)S(=O)(=O)c1ccc(cc1)C.C1N(C[C@H]2[C@@H]([C@@H](C[C@@H]12)/C=C/C)C)S(=O)(=O)c1ccc(cc1)C
Title of publication	Rh(I)-Catalyzed Intramolecular [3 + 2] Cycloaddition of trans-Vinylcyclopropane-enes
Authors of publication	Lei Jiao; Siyu Ye; Zhi-Xiang Yu
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	7178 - 7179
a	10.304 ± 0.002 Å
b	13.205 ± 0.003 Å
c	13.799 ± 0.003 Å
α	90°
β	110.89 ± 0.03°
γ	90°
Cell volume	1754.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1189
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
178824 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/78.	4107876.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107876.cif
56201	2012-05-09	cif/ Adding structures of 4107876 via cif-deposit CGI script.	4107876.cif