Crystallography Open Database

Information card for entry 4104782

Preview

Coordinates	4104782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N O2 S
Calculated formula	C17 H21 N O2 S
SMILES	S(=O)(=O)(N1[C@@H](C(=CC(C1)=C)C)C(=C)C)c1ccc(cc1)C
Title of publication	Endo-Selective Enyne Ring-Closing Metathesis Promoted by Stereogenic-at-Mo Monoalkoxide and Monoaryloxide Complexes. Efficient Synthesis of Cyclic Dienes Not Accessible through Reactions with Ru Carbenes
Authors of publication	Yeon-Ju Lee; Richard R. Schrock; Amir H. Hoveyda
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10652 - 10661
a	9.2507 ± 0.0019 Å
b	8.0261 ± 0.0016 Å
c	22.16 ± 0.004 Å
α	90°
β	101.61 ± 0.03°
γ	90°
Cell volume	1611.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
178793 (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 4/10/47.	4104782.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104782.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104782.cif
29812	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104782 via cif-deposit CGI script.	4104782.cif