Crystallography Open Database

Information card for entry 1506777

Preview

Coordinates	1506777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 O6
Calculated formula	C27 H17 O6
SMILES	O=C1C(=C(C(=O)c2c1cccc2)C1=C(C(=O)c2ccccc2C1=O)C(=O)OC)CC=C(C)C
Title of publication	Pericyclic reactions of prenylated naphthoquinones: biomimetic syntheses of mollugin and microphyllaquinone.
Authors of publication	Lumb, Jean-Philip; Trauner, Dirk
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	26
Pages of publication	5865 - 5868
a	8.798 ± 0.002 Å
b	9.098 ± 0.002 Å
c	13.336 ± 0.003 Å
α	85.941 ± 0.004°
β	80.845 ± 0.003°
γ	88.91 ± 0.004°
Cell volume	1051.2 ± 0.4 Å³
Cell temperature	113.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1293
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for all reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	3.228
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506777.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506777.cif
50584	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506777 via cif-deposit CGI script.	1506777.cif