Crystallography Open Database

Information card for entry 1545198

Preview

Coordinates	1545198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 O5
Calculated formula	C21 H30 O5
SMILES	O=C(OC)[C@@]1(CCCC2=C1CC[C@H]([C@@]2(CCC1=CC(=O)O[C@H]1O)C)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	9.9833 ± 0.0005 Å
b	12.0569 ± 0.0008 Å
c	16.3459 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1967.5 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0339
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.357
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.	1545198.cif
191214	2017-02-03	cif/ Adding structures of 1545198 via cif-deposit CGI script.	1545198.cif