Crystallography Open Database

Information card for entry 1559926

Preview

Coordinates	1559926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 O6
Calculated formula	C21 H30 O6
SMILES	O(C[C@@H]1C(=O)[C@@]23[C@@]4(O)C(=O)[C@@H]5C(C)(CCC[C@]5([C@@H]2CC[C@@H]1[C@H]3O)[C@H]4O)C)C
Title of publication	<i>ent</i>-Kaurane-Based Diterpenoids, Dimers, and Meroditerpenoids from <i>Isodon xerophilus</i>.
Authors of publication	Dai, Jia-Meng; Hu, Kun; Yan, Bing-Chao; Li, Xing-Ren; Li, Xiao-Nian; Sun, Han-Dong; Puno, Pema-Tenzin
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	12
Pages of publication	3717 - 3725
a	8.3567 ± 0.0002 Å
b	8.3567 ± 0.0002 Å
c	54.4587 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3803.09 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
260404 (current)	2021-01-04	cif/ Adding structures of 1559926 via cif-deposit CGI script.	1559926.cif