Crystallography Open Database

Information card for entry 1513914

Preview

Coordinates	1513914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 O6
Calculated formula	C19 H20 O6
SMILES	CCO[C@H]1Oc2c(OC)ccc(c2[C@]2(C1)C=CC(=O)C(=C2)OC)C=O.CCO[C@@H]1Oc2c(OC)ccc(c2[C@@]2(C1)C=CC(=O)C(=C2)OC)C=O
Title of publication	Total synthesis of 8,14-dihydromorphinandienone alkaloids.
Authors of publication	Ghavimi, Bahman; Magnus, Philip
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1708 - 1711
a	12.166 ± 0.002 Å
b	15.353 ± 0.0003 Å
c	19.159 ± 0.0003 Å
α	90°
β	97.195 ± 0.004°
γ	90°
Cell volume	3550.4 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.2105
Residual factor for significantly intense reflections	0.1042
Weighted residual factors for significantly intense reflections	0.2149
Weighted residual factors for all reflections included in the refinement	0.249
Goodness-of-fit parameter for all reflections included in the refinement	1.355
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1513914.cif
107878	2014-03-23	cif/ Adding structures of 1513914 via cif-deposit CGI script.	1513914.cif