Crystallography Open Database

Information card for entry 1548122

Preview

Coordinates	1548122.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Polystachyne H
Formula	C20 H20 O6
Calculated formula	C20 H20 O6
SMILES	O[C@@]12C=CC=C3[C@]1(CC[C@H]1[C@@]3(C[C@@H](OC1=O)c1ccoc1)C)COC2=O
Title of publication	neo-Clerodane Diterpenoids from Salvia polystachya Stimulate the Expression of Extracellular Matrix Components in Human Dermal Fibroblasts.
Authors of publication	Bautista, Elihú; Ortiz-Pastrana, Naytzé; Pastor-Palacios, Guillermo; Montoya-Contreras, Angélica; Toscano, Rubén A; Morales-Jiménez, Jesús; Salazar-Olivo, Luis A; Ortega, Alfredo
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	11
Pages of publication	3003 - 3009
a	7.7431 ± 0.0007 Å
b	14.6879 ± 0.0014 Å
c	14.9959 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1705.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0287
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203989 (current)	2017-12-05	cif/ Updating files of 1548120, 1548121, 1548122 Original log message: Adding full bibliography for 1548120--1548122.cif.	1548122.cif
203370	2017-11-21	cif/ Adding structures of 1548122 via cif-deposit CGI script.	1548122.cif