Crystallography Open Database

Information card for entry 1557201

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Structure parameters

Formula	C23 H28 O8
Calculated formula	C23 H28 O8
SMILES	O(C(=O)[C@@]1(C2=C([C@]3(C(=O)O[C@H](c4cocc4)C3)[C@@H](C[C@@H]2OC(=O)C)C)CC[C@H]1O)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	5.996 ± 0.0001 Å
b	12.4304 ± 0.0001 Å
c	14.2341 ± 0.0002 Å
α	90°
β	94.361 ± 0.001°
γ	90°
Cell volume	1057.83 ± 0.02 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0991
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for significantly intense reflections	0.2491
Weighted residual factors for all reflections included in the refinement	0.2545
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	1557201.cif
247416	2020-02-01	cif/ Adding structures of 1557201 via cif-deposit CGI script.	1557201.cif