Crystallography Open Database

Information card for entry 1502791

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Structure parameters

Formula	C17 H18 O6
Calculated formula	C17 H18 O6
SMILES	O1[C@@H](CC(=O)C2=C1C[C@H](O)[C@@H]1OC(=O)C[C@H]21)c1ccccc1.O
Title of publication	Cytotoxic flavonoids from the leaves of Cryptocarya chinensis.
Authors of publication	Chou, Tsung-Hsien; Chen, Jih-Jung; Lee, Shiow-Ju; Chiang, Michael Y.; Yang, Cheng-Wei; Chen, Ih-Sheng
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	9
Pages of publication	1470 - 1475
a	8.032 ± 0.003 Å
b	8.278 ± 0.003 Å
c	11.532 ± 0.004 Å
α	90°
β	99.19 ± 0.03°
γ	90°
Cell volume	756.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0497
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502791.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502791.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502791.cif
36751	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502791 via cif-deposit CGI script.	1502791.cif