Crystallography Open Database

Information card for entry 1552654

Preview

Coordinates	1552654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 N O11
Calculated formula	C40 H44 N 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)c4cnccc4)C=C[C@H](C(=C)C)[C@H]1[C@@](OC3)([C@@H]2OC(=O)c1ccccc1)C)OC(=O)C)C)C(=O)CC
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	9.4658 ± 0.0006 Å
b	13.6587 ± 0.0008 Å
c	28.643 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3703.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2273
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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
222177 (current)	2019-11-04	cif/ Adding structures of 1552654 via cif-deposit CGI script.	1552654.cif