Crystallography Open Database

Information card for entry 4114422

Preview

Coordinates	4114422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 N O3 S
Calculated formula	C18 H23 N O3 S
SMILES	S(=O)(=O)(N1C[C@@H]2[C@@H](CC=CCCCC2=O)C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@H](CC=CCCCC2=O)C1)c1ccc(cc1)C
Title of publication	Ring-Opening Metathesis/Oxy-Cope Rearrangement: A New Strategy for the Synthesis of Bicyclic Medium Ring-Containing Compounds
Authors of publication	Brian H. White; Marc L. Snapper
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14901 - 14904
a	24.302 ± 0.003 Å
b	6.9786 ± 0.0008 Å
c	9.7306 ± 0.0011 Å
α	90°
β	91.644 ± 0.002°
γ	90°
Cell volume	1649.6 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0649
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178915 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44.	4114422.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114422.cif
67743	2012-10-03	cif/ Adding structures of 4114422 via cif-deposit CGI script.	4114422.cif