Crystallography Open Database

Information card for entry 4121908

4121907 << 4121908 >> 4121909

Preview

Coordinates	4121908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Br O2
Calculated formula	C18 H19 Br O2
SMILES	Brc1ccc([C@@]([C@@H](C=C)[C@@H](c2ccccc2)O)(C)O)cc1.Brc1ccc([C@]([C@H](C=C)[C@H](c2ccccc2)O)(C)O)cc1
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	González, Ana Z; Román, José G; Alicea, Eyleen; Canales, Eda; Soderquist, John A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Journal issue	3
Pages of publication	1269 - 1273
a	9.53 ± 0.006 Å
b	20.803 ± 0.013 Å
c	17.593 ± 0.011 Å
α	90°
β	90.3 ± 0.07°
γ	90°
Cell volume	3488 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1932
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.2004
Weighted residual factors for all reflections included in the refinement	0.2578
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4103820
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	4121908.cif
179021	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19.	4121908.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4121908.cif
114786	2014-05-29	cif/ Adding structures of 4121908 via cif-deposit CGI script.	4121908.cif