Crystallography Open Database

Information card for entry 1514173

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Structure parameters

Formula	C20 H20 O6
Calculated formula	C20 H20 O6
SMILES	O=C1O[C@H](C[C@]2([C@@H]1CCC1=C(/C=C\CC2=O)C(=O)OC1)C)c1cocc1
Title of publication	5,10-seco-neo-Clerodanes and neo-Clerodanes from Salvia microphylla.
Authors of publication	Bautista, Elihú; Toscano, Rubén A; Ortega, Alfredo
Journal of publication	Journal of natural products
Year of publication	2014
Journal volume	77
Journal issue	4
Pages of publication	1088 - 1092
a	10.8732 ± 0.0008 Å
b	6.6552 ± 0.0005 Å
c	12.7886 ± 0.001 Å
α	90°
β	105.053 ± 0.006°
γ	90°
Cell volume	893.67 ± 0.12 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	0.0507
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514173.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.	1514173.cif
112756	2014-05-04	cif/ Updating files of 1514173 Original log message: Adding full bibliography for 1514173.cif.	1514173.cif
108591	2014-04-02	cif/ Adding structures of 1514173 via cif-deposit CGI script.	1514173.cif