Crystallography Open Database

Information card for entry 1559925

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Structure parameters

Formula	C23 H32 O8
Calculated formula	C23 H32 O8
SMILES	O(C)C[C@@H]1C(=O)[C@]23[C@@]4(O[C@@H]5O[C@H]2[C@H]1C[C@H](OC(=O)C)[C@H]3[C@@]15[C@H]([C@@H]4O)C(C)(C)CCC1)O
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	7.2637 ± 0.0003 Å
b	11.5713 ± 0.0005 Å
c	25.4564 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2139.62 ± 0.15 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	0.0262
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0676
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559925.cif
260403	2021-01-04	cif/ Adding structures of 1559925 via cif-deposit CGI script.	1559925.cif