Crystallography Open Database

Information card for entry 1543725

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Structure parameters

Formula	C33 H44 O9
Calculated formula	C33 H44 O9
SMILES	O([C@H]1[C@H](C[C@@]2(O)[C@H]1[C@@H](OC(=O)[C@H](C)C(C)C)C(=C)C[C@]1(O)C(=O)C(C[C@H]1[C@@](O)(C2=O)C)(C)C)C)C(=O)c1ccccc1
Title of publication	Euphorbesulins A-P, Structurally Diverse Diterpenoids from Euphorbia esula.
Authors of publication	Zhou, Bin; Wu, Yan; Dalal, Seema; Cassera, Maria B.; Yue, Jian-Min
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	8
Pages of publication	1952 - 1961
a	13.2223 ± 0.0003 Å
b	19.43 ± 0.0004 Å
c	13.7491 ± 0.0003 Å
α	90°
β	103.14 ± 0.001°
γ	90°
Cell volume	3439.79 ± 0.13 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.0772
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.1902
Weighted residual factors for all reflections included in the refinement	0.1939
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543725.cif
186253	2016-09-07	cif/ Updating files of 1543725 Original log message: Adding full bibliography for 1543725.cif.	1543725.cif
184615	2016-07-23	cif/ Adding structures of 1543725 via cif-deposit CGI script.	1543725.cif