Crystallography Open Database

Information card for entry 4107549

Preview

Coordinates	4107549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 N O2 S
Calculated formula	C18 H23 N O2 S
SMILES	S(=O)(=O)(N1CC2=C(C3CCC2(C1)CC3)C)c1ccc(cc1)C
Title of publication	Enantioselective Syntheses of Various Chiral Multicyclic Compounds with Quaternary Carbon Stereocenters by Catalytic Intramolecular Cycloaddition
Authors of publication	Takanori Shibata; Yu-ki Tahara; Kohei Tamura; Kohei Endo
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3451 - 3457
a	7.4797 ± 0.0004 Å
b	11.3176 ± 0.0005 Å
c	19.4469 ± 0.0008 Å
α	90°
β	102.229 ± 0.003°
γ	90°
Cell volume	1608.87 ± 0.13 Å³
Cell temperature	296.1 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 significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107549.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107549.cif
55235	2012-05-04	cif/ Adding structures of 4107549 via cif-deposit CGI script.	4107549.cif