Crystallography Open Database

Information card for entry 1552492

Preview

Coordinates	1552492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H33 F3 N O6.5
Calculated formula	C28.5 H33 F3 N O6.5
SMILES	FC(F)(F)C(=O)[O-].O(c1c2c(cc(cc2OC)C)c(cc1)c1c(O)cc2c(c1OC)[C@H]([NH2+][C@@H](C2)C)C)C.O=C(C)C
Title of publication	Ealamines A-H, a Series of Naphthylisoquinolines with the Rare 7,8'-Coupling Site, from the Congolese Liana <i>Ancistrocladus ealaensis</i>, Targeting Pancreatic Cancer Cells.
Authors of publication	Tshitenge, Dieudonné Tshitenge; Bruhn, Torsten; Feineis, Doris; Schmidt, David; Mudogo, Virima; Kaiser, Marcel; Brun, Reto; Würthner, Frank; Awale, Suresh; Bringmann, Gerhard
Journal of publication	Journal of natural products
Year of publication	2019
a	8.9167 ± 0.0007 Å
b	11.8688 ± 0.0012 Å
c	14.75 ± 0.0015 Å
α	68.987 ± 0.006°
β	73.43 ± 0.007°
γ	77.232 ± 0.007°
Cell volume	1384.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274176 (current)	2022-03-31	cif/1 Fixing some Z values and formulae	1552492.cif
219596	2019-10-28	cif/ Adding structures of 1552492 via cif-deposit CGI script.	1552492.cif