Crystallography Open Database

Information card for entry 1545197

Preview

Coordinates	1545197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O5
Calculated formula	C20 H20 O5
SMILES	O=C1C2=C3[C@@]4(O)[C@H](OC(=O)[C@@]4(C)C1)C[C@H]([C@@]3(C=C2c1cocc1)C)C
Title of publication	Crassins A-H, Diterpenoids from the Roots of Croton crassifolius.
Authors of publication	Yuan, Qing-Qing; Tang, Shuai; Song, Wei-Bin; Wang, Wen-Qiong; Huang, Min; Xuan, Li-Jiang
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	2
Pages of publication	254 - 260
a	8.7141 ± 0.0002 Å
b	9.0869 ± 0.0002 Å
c	20.7089 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1639.82 ± 0.06 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0396
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
193527 (current)	2017-03-04	cif/ Updating files of 1545197, 1545198 Original log message: Adding full bibliography for 1545197--1545198.cif.	1545197.cif
191213	2017-02-03	cif/ Adding structures of 1545197 via cif-deposit CGI script.	1545197.cif