Crystallography Open Database

Information card for entry 1540524

Preview

Coordinates	1540524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 N O14
Calculated formula	C38 H50 N O14
SMILES	C1[C@@H]([C@@H]([C@@H]2[C@H]([C@@]3([C@@H]([C@H]([C@H](C([C@@H]([C@@]4([C@@H](C(=O)[C@@]12O4)C)C3)OC(=O)C)(C)C)OC(=O)c1cccnc1)OC(=O)C(C)C)OC(=O)C(C)C)O)O)OC(=O)C)C
Title of publication	12,17-Cyclojatrophane and Jatrophane Constituents of Euphorbia welwitschii.
Authors of publication	Reis, Mariana A.; André, Vânia; Duarte, M. Teresa; Lage, Hermann; Ferreira, Maria-José U
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	11
Pages of publication	2684 - 2690
a	11.0875 ± 0.001 Å
b	14.3476 ± 0.0013 Å
c	23.495 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3737.6 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1524
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170802 (current)	2015-12-06	cif/ Updating files of 1540524, 1540525 Original log message: Adding full bibliography for 1540524--1540525.cif.	1540524.cif
170271	2015-11-14	cif/ Adding structures of 1540524 via cif-deposit CGI script.	1540524.cif