Crystallography Open Database

Information card for entry 4116281

Preview

Coordinates	4116281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 O2
Calculated formula	C12 H22 O2
SMILES	O[C@@H]1[C@H](C=C[C@H]([C@H]1CCCC)C)CO.O[C@H]1[C@@H](C=C[C@@H]([C@@H]1CCCC)C)CO
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	12.859 ± 0.001 Å
b	4.999 ± 0.004 Å
c	19.429 ± 0.005 Å
α	90°
β	104.12 ± 0.03°
γ	90°
Cell volume	1211.2 ± 1 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
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	0.0998
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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.	4116281.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116281.cif
70876	2013-01-10	cif/ Adding structures of 4116281 via cif-deposit CGI script.	4116281.cif