Crystallography Open Database

Information card for entry 7115908

Preview

Coordinates	7115908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 Br2 O4
Calculated formula	C10 H20 Br2 O4
SMILES	CC([C@@H](CC[C@]([C@@H](CBr)O)(CBr)O)O)(C)O
Title of publication	Studies towards the synthesis of halomon: asymmetric hexafunctionalisation of myrcene
Authors of publication	D. Christopher Braddock; Alison X. Gao; Andrew J. P. White; Mariko Whyte
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13725
a	5.2172 ± 0.0003 Å
b	12.8186 ± 0.0006 Å
c	21.7125 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1452.07 ± 0.15 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
180273 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115908.cif
128123	2014-12-04	cif/ Adding structures of 7115908, 7115909 via cif-deposit CGI script.	7115908.cif