Crystallography Open Database

Information card for entry 4025224

Preview

Coordinates	4025224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O2 S
Calculated formula	C21 H23 N O2 S
SMILES	S(=O)(=O)(N1CC(=C\c2ccccc2)/C(C1)C(=C)C)c1ccc(cc1)C
Title of publication	Rhodium(I)-Catalyzed Cycloisomerization of 1,6-Enynes to Bicyclo[4.1.0]heptenes
Authors of publication	Sun Young Kim; Young Keun Chung
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1281 - 1284
a	16.0988 ± 0.0003 Å
b	22.0048 ± 0.0007 Å
c	17.5308 ± 0.0005 Å
α	90°
β	113.034 ± 0.001°
γ	90°
Cell volume	5715.2 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1297
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.233
Weighted residual factors for all reflections included in the refinement	0.278
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178431 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/52.	4025224.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025224.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025224.cif
10997	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025224 via cif-deposit CGI script.	4025224.cif