Crystallography Open Database

Information card for entry 1505220

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Structure parameters

Formula	C9 H14 O6
Calculated formula	C9 H14 O6
SMILES	OC[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H]2CC(=O)OC[C@H]12
Title of publication	Iridoids from Crescentia alata.
Authors of publication	Valladares, María Guadalupe; Rios, María Yolanda
Journal of publication	Journal of natural products
Year of publication	2007
Journal volume	70
Journal issue	1
Pages of publication	100 - 102
a	8.7505 ± 0.0009 Å
b	5.1734 ± 0.0005 Å
c	10.6057 ± 0.0011 Å
α	90°
β	98.682 ± 0.001°
γ	90°
Cell volume	474.62 ± 0.08 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0287
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	1505220.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505220.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.	1505220.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505220.cif
45430	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505220 via cif-deposit CGI script.	1505220.cif