Crystallography Open Database

Information card for entry 1540525

Preview

Coordinates	1540525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H53 N O15
Calculated formula	C40 H53 N O15
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)OC(=O)C)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	12.0328 ± 0.0004 Å
b	21.7465 ± 0.0006 Å
c	15.6177 ± 0.0004 Å
α	90°
β	95.277 ± 0.001°
γ	90°
Cell volume	4069.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1540525.cif
170802	2015-12-06	cif/ Updating files of 1540524, 1540525 Original log message: Adding full bibliography for 1540524--1540525.cif.	1540525.cif
170272	2015-11-14	cif/ Adding structures of 1540525 via cif-deposit CGI script.	1540525.cif