Crystallography Open Database

Information card for entry 1506146

Preview

Coordinates	1506146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 O4
Calculated formula	C18 H28 O4
SMILES	O1[C@@H](CCC[C@]1([C@H](O)CC(=O)c1occc1)C)CCCCC.O1[C@H](CCC[C@@]1([C@@H](O)CC(=O)c1occc1)C)CCCCC
Title of publication	Development of an approach to the synthesis of the ABC ring system of Hemibrevetoxin B.
Authors of publication	Crawford, Claire; Nelson, Adam; Patel, Ian
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	19
Pages of publication	4231 - 4234
a	20.8896 ± 0.0007 Å
b	8.0132 ± 0.0004 Å
c	11.049 ± 0.0004 Å
α	90°
β	111.737 ± 0.003°
γ	90°
Cell volume	1718.01 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
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.	1506146.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506146.cif
48034	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506146 via cif-deposit CGI script.	1506146.cif