Crystallography Open Database

Information card for entry 1519686

1519685 << 1519686 >> 1519687

Preview

Coordinates	1519686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H59 Cl3 N4 O7
Calculated formula	C43 H59 Cl3 N4 O7
SMILES	C(Cl)(Cl)Cl.c12[C@H](C[C@@H]3[C@]([C@H](Cc1c1ccccc1[nH]2)N(C/C3=C/C)C)(CO)C(=O)OC)c1c(cc2c3c([C@@H]4C[C@@H]5CN(CC3)[C@H]4[C@H](C5)CC)[nH]c2c1)OC.O.O.O
Title of publication	Ibogan, tacaman, and cytotoxic bisindole alkaloids from tabernaemontana. Cononusine, an iboga alkaloid with unusual incorporation of a pyrrolidone moiety.
Authors of publication	Lim, Kuan-Hon; Raja, Vijay J.; Bradshaw, Tracey D.; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	5
Pages of publication	1129 - 1138
a	25.987 ± 0.003 Å
b	25.987 ± 0.003 Å
c	12.7789 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	7473.7 ± 1.4 Å³
Cell temperature	100.1 ± 0.5 K
Ambient diffraction temperature	100.1 ± 0.5 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.1952
Residual factor for significantly intense reflections	0.1011
Weighted residual factors for significantly intense reflections	0.2296
Weighted residual factors for all reflections included in the refinement	0.2847
Goodness-of-fit parameter for all reflections included in the refinement	1.183
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138269 (current)	2015-06-05	cif/ Updating files of 1519686 Original log message: Adding full bibliography for 1519686.cif.	1519686.cif
136813	2015-05-18	cif/ Adding structures of 1519686 via cif-deposit CGI script.	1519686.cif