Crystallography Open Database

Information card for entry 1516147

Preview

Coordinates	1516147.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	((1S,2R,4S)-2-bromo-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanol
Formula	C7 H9 Br O2
Calculated formula	C7 H9 Br O2
SMILES	OC[C@]1(Br)C[C@@H]2O[C@H]1C=C2
Title of publication	An efficient synthesis strategy to the core structure of 6-5-6-5-6-membered epipolythiodiketopiperazines.
Authors of publication	Zipfel, Hannes F.; Carreira, Erick M.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2854 - 2857
a	17.8119 ± 0.0015 Å
b	17.8119 ± 0.0015 Å
c	6.2589 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1719.7 ± 0.2 Å³
Cell temperature	99.99 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0456
Weighted residual factors for all reflections included in the refinement	0.0467
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516147.cif
119314	2014-07-05	cif/ Updating files of 1516147, 1516148, 1516149 Original log message: Adding full bibliography for 1516147--1516149.cif.	1516147.cif
113994	2014-05-20	cif/ Adding structures of 1516147 via cif-deposit CGI script.	1516147.cif