Crystallography Open Database

Information card for entry 1544922

Preview

Coordinates	1544922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 O6
Calculated formula	C16 H14 O6
SMILES	O=C1OC(=C\[C@@H](OC(=O)C)COC(=O)c2ccccc2)/C=C1
Title of publication	Polyoxygenated Cyclohexenes and Other Constituents of Cleistochlamys kirkii Leaves.
Authors of publication	Nyandoro, Stephen S.; Munissi, Joan J. E.; Gruhonjic, Amra; Duffy, Sandra; Pan, Fangfang; Puttreddy, Rakesh; Holleran, John P.; Fitzpatrick, Paul A.; Pelletier, Jerry; Avery, Vicky M.; Rissanen, Kari; Erdélyi, Máté
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	1
Pages of publication	114 - 125
a	7.1535 ± 0.0009 Å
b	11.5439 ± 0.001 Å
c	9.2553 ± 0.0012 Å
α	90°
β	110.398 ± 0.014°
γ	90°
Cell volume	716.37 ± 0.16 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191359 (current)	2017-02-04	cif/ Updating files of 1544922 Original log message: Adding full bibliography for 1544922.cif.	1544922.cif
189626	2017-01-01	cif/ Adding structures of 1544922 via cif-deposit CGI script.	1544922.cif