Crystallography Open Database

Information card for entry 4116284

Preview

Coordinates	4116284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H19 B O2
Calculated formula	C11 H19 B O2
SMILES	OB1OCC[C@H]2[C@@H]1[C@@H](CC=C2)C(C)C.OB1OCC[C@@H]2[C@H]1[C@H](CC=C2)C(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	10.3504 ± 0.0004 Å
b	10.9465 ± 0.0003 Å
c	10.9959 ± 0.0004 Å
α	90°
β	113.698 ± 0.002°
γ	90°
Cell volume	1140.79 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0719
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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.	4116284.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116284.cif
70879	2013-01-10	cif/ Adding structures of 4116284 via cif-deposit CGI script.	4116284.cif