Crystallography Open Database

Information card for entry 7228500

Preview

Coordinates	7228500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O6
Calculated formula	C16 H16 O6
SMILES	o1c2c(c(OC)cc(OC)c2ccc1=O)[C@@H]1OC[C@]2(O[C@@H]12)C.o1c2c(ccc1=O)c(OC)cc(OC)c2[C@H]1OC[C@@]2(O[C@H]12)C
Title of publication	New prenylated coumarins from the stems of Toddalia asiatica
Authors of publication	Li, Wei; Zhang, Jun-Sheng; Huang, Jia-Luo; Jiang, Min-Hong; Xu, You-Kai; Ahmed, Abrar; Yin, Sheng; Tang, Gui-Hua
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	49
Pages of publication	31061
a	8.9452 ± 0.0001 Å
b	7.6683 ± 0.0001 Å
c	19.8154 ± 0.0001 Å
α	90°
β	91.4239 ± 0.0007°
γ	90°
Cell volume	1358.81 ± 0.02 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0378
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.0627
Diffraction radiation probe	x-ray
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
278046 (current)	2022-09-21	cod/ Updated space group information using the 'cif_filter' program.	7228500.cif
197883	2017-06-16	cif/ Adding structures of 7228500 via cif-deposit CGI script.	7228500.cif