Crystallography Open Database

Information card for entry 1560705

Preview

Coordinates	1560705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 O5
Calculated formula	C11 H8 O5
SMILES	c12C(=O)C(=C(C(=O)c1c(ccc2O)O)C)O
Title of publication	Phytochemical Profiling and Biological Activity of the Australian Carnivorous Plant, <i>Drosera magna</i>.
Authors of publication	Norman, Edward Owen; Tuohey, Hayden; Pizzi, David; Saidah, Milane; Bell, Rachael; Brkljača, Robert; White, Jonathan M.; Gasser, Robin B.; Taki, Aya C.; Urban, Sylvia
Journal of publication	Journal of natural products
Year of publication	2021
a	4.9167 ± 0.0002 Å
b	16.6655 ± 0.0007 Å
c	11.2024 ± 0.0004 Å
α	90°
β	98.726 ± 0.004°
γ	90°
Cell volume	907.29 ± 0.06 Å³
Cell temperature	130.01 ± 0.1 K
Ambient diffraction temperature	130.01 ± 0.1 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	0.0507
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
262283 (current)	2021-02-27	cif/ Adding structures of 1560705 via cif-deposit CGI script.	1560705.cif