Crystallography Open Database

Information card for entry 1557202

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Structure parameters

Formula	C21 H26 O5
Calculated formula	C21 H26 O5
SMILES	O([C@H]1C2=C([C@@](CC(=O)c3ccoc3)([C@@H](C1)C)C)C[C@@H]1OC(=O)[C@]2(C1)C)C
Title of publication	19-nor-, 20-nor-, and tetranor-Halimane-Type Furanoditerpenoids from Croton crassifolius
Authors of publication	Wang, Rong; Fan, Run-Zhu; Ni, Fu-Qiang; Sang, Jun; Xie, Xing-Lin; Luo, Si-Yuan; Tang, Gui-Hua; Yin, Sheng
Journal of publication	Journal of Natural Products
Year of publication	2020
a	6.3062 ± 0.0001 Å
b	7.6848 ± 0.0001 Å
c	9.7183 ± 0.0002 Å
α	87.904 ± 0.001°
β	80.198 ± 0.001°
γ	87.694 ± 0.001°
Cell volume	463.505 ± 0.014 Å³
Cell temperature	99.99 ± 0.11 K
Ambient diffraction temperature	99.99 ± 0.11 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	1557202.cif
247417	2020-02-01	cif/ Adding structures of 1557202 via cif-deposit CGI script.	1557202.cif