Crystallography Open Database

Information card for entry 4103817

Preview

Coordinates	4103817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 O3
Calculated formula	C19 H22 O3
SMILES	O[C@@]([C@H]([C@@H](c1ccc(OC)cc1)O)C=C)(c1ccccc1)C
Title of publication	Borabicyclo[3.3.2]decanes and the Stereoselective Asymmetric Synthesis of 1,3-Diol Stereotriads from 1,3-Diborylpropenes
Authors of publication	Ana Z. González; José G. Román; Eyleen Alicea; Eda Canales; John A. Soderquist
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	1269 - 1273
a	10.304 ± 0.012 Å
b	8.153 ± 0.006 Å
c	10.332 ± 0.012 Å
α	90°
β	101.67 ± 0.04°
γ	90°
Cell volume	850 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178784 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/38.	4103817.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103817.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103817.cif
28292	2011-10-24	../uploads/cif-deposit/cod/cif Adding structures of 4103817 via cif-deposit CGI script.	4103817.cif