Crystallography Open Database

Information card for entry 1552656

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Structure parameters

Formula	C40 H44 O11
Calculated formula	C40 H44 O11
SMILES	O([C@H]1[C@H](C[C@]2([C@H]1[C@@H](OC(=O)C)[C@]13[C@H](OC(=O)c4ccccc4)C=C[C@@H]([C@H]1[C@@](OC3)([C@@H]2OC(=O)c1ccccc1)C)C(=C)C)OC(=O)C)C)C(=O)C
Title of publication	Investigation of Premyrsinane and Myrsinane Esters in Euphorbia cupanii and Euphobia pithyusa with MS2LDA and Combinatorial Molecular Network Annotation Propagation.
Authors of publication	Nothias-Esposito, Mélissa; Nothias, Louis Felix; Da Silva, Ricardo R.; Retailleau, Pascal; Zhang, Zheng; Leyssen, Pieter; Roussi, Fanny; Touboul, David; Paolini, Julien; Dorrestein, Pieter C.; Litaudon, Marc
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	6
Pages of publication	1459 - 1470
a	9.5382 ± 0.0003 Å
b	13.4084 ± 0.0004 Å
c	28.913 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3697.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1448
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.54187 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.	1552656.cif
222179	2019-11-04	cif/ Adding structures of 1552656 via cif-deposit CGI script.	1552656.cif