Crystallography Open Database

Information card for entry 1558928

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Structure parameters

Formula	C11 H18 O7
Calculated formula	C11 H18 O7
SMILES	O=C(O)[C@H]1[C@@H]([C@@H](CO)C(=O)OC)[C@H](O)C[C@@]1(O)C
Title of publication	Secoiridoids and Iridoids from <i>Morinda asteroscepa</i>.
Authors of publication	Zandi, Linda; Makungu, Marco; Munissi, Joan J. E.; Duffy, Sandra; Puttreddy, Rakesh; von der Heiden, Daniel; Rissanen, Kari; Avery, Vicky M.; Nyandoro, Stephen S.; Erdélyi, Máté
Journal of publication	Journal of natural products
Year of publication	2020
a	7.39944 ± 0.00005 Å
b	11.11572 ± 0.00008 Å
c	15.42283 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1268.53 ± 0.015 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558928.cif
255719	2020-08-29	cif/ Adding structures of 1558928 via cif-deposit CGI script.	1558928.cif