Crystallography Open Database

Information card for entry 1516004

Preview

Coordinates	1516004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O7
Calculated formula	C20 H22 O7
SMILES	O=C1O[C@H](C[C@]2([C@@H]1CC[C@@]13[C@@]2(O)[C@H]2O[C@H]2C[C@@H]3C(=O)OC1)C)c1cocc1
Title of publication	Hydroxyclerodanes from Salvia shannoni.
Authors of publication	Bautista, Elihú; Toscano, Alfredo; Calzada, Fernando; Díaz, Eduardo; Yépez-Mulia, Lilian; Ortega, Alfredo
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	10
Pages of publication	1970 - 1975
a	7.436 ± 0.002 Å
b	10.803 ± 0.003 Å
c	21.663 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1740.2 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0807
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
176729 (current)	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.	1516004.cif
113208	2014-05-08	cif/ Adding structures of 1516004 via cif-deposit CGI script.	1516004.cif