Crystallography Open Database

Information card for entry 1504455

Preview

Coordinates	1504455.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Chemical name	(1R,2R,3R,8S,9S,10S)-3,7,10,14-tetramethyl-15,17-dioxapentacyclo [7.5.2.2^2,8^.0^2,6^.0^9,13^]octadeca-6,13-diene-16,18-dione
Formula	C20 H24 O4
Calculated formula	C20 H24 O4
Title of publication	Parnapimarol and nepetaparnone from Nepeta parnassica.
Authors of publication	Gkinis, Giorgos; Ioannou, Efstathia; Quesada, Antonio; Vagias, Constantinos; Tzakou, Olga; Roussis, Vassilios
Journal of publication	Journal of natural products
Year of publication	2008
Journal volume	71
Journal issue	5
Pages of publication	926 - 928
a	10.215 ± 0.004 Å
b	12.6695 ± 0.0012 Å
c	13.163 ± 0.002 Å
α	90°
β	102.65 ± 0.04°
γ	90°
Cell volume	1662.2 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1373
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504455.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504455.cif
42074	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504455 via cif-deposit CGI script.	1504455.cif