Crystallography Open Database

Information card for entry 4116283

Preview

Coordinates	4116283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 O2
Calculated formula	C18 H24 O2
SMILES	O[C@@H]1CC(CC2=CC[C@@H]([C@@H](O)[C@H]12)c1ccccc1)(C)C.O[C@H]1CC(CC2=CC[C@H]([C@H](O)[C@@H]12)c1ccccc1)(C)C
Title of publication	Alkenylboronate Tethered Intramolecular Diels-Alder Reactions
Authors of publication	Robert A. Batey; Avinash N. Thadani; Alan J. Lough
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	450 - 451
a	10.079 ± 0.001 Å
b	11.954 ± 0.001 Å
c	13.802 ± 0.001 Å
α	70.43 ± 0.01°
β	80.85 ± 0.01°
γ	83.42 ± 0.01°
Cell volume	1543.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
178933 (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 4/11/62.	4116283.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116283.cif
70878	2013-01-10	cif/ Adding structures of 4116283 via cif-deposit CGI script.	4116283.cif