Crystallography Open Database

Information card for entry 1552658

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Structure parameters

Formula	C37 H46 O13
Calculated formula	C37 H46 O13
SMILES	O([C@H]1[C@H](C[C@@]2(OC(=O)C)[C@H]1[C@@H](OC(=O)C)[C@]13[C@H](OC(=O)C)C=C[C@H](C(OC(=O)C)(C)C)[C@H]1[C@@](OC3)([C@@H]2OC(=O)c1ccccc1)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	11.9104 ± 0.0012 Å
b	9.3699 ± 0.0009 Å
c	17.1206 ± 0.0012 Å
α	90°
β	105.923 ± 0.008°
γ	90°
Cell volume	1837.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0479
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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.	1552658.cif
222181	2019-11-04	cif/ Adding structures of 1552658 via cif-deposit CGI script.	1552658.cif