Crystallography Open Database

Information card for entry 1544484

Preview

Coordinates	1544484.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Conofolidine
Formula	C45 H54 N4 O11
Calculated formula	C45 H54 N4 O11
SMILES	C12=C(C[C@]34[C@H]5[C@]2(c2cc6c(O[C@H]7[C@@H]6N6[C@@H]8[C@]9(c%10cc(O)c(OC)c(c%10NC9=C(C[C@@]8([C@@H]7O)CC)C(=O)OC)OC)CC6)cc2N1)CCN5CC[C@@H]4OCC3)C(=O)OC.OC
Title of publication	A Hexacyclic, Iboga-Derived Monoterpenoid Indole with a Contracted Tetrahydroazepine C-Ring and Incorporation of an Isoxazolidine Moiety, a Seco-Corynanthean, an Aspidosperma-Aspidosperma Bisindole with Anticancer Properties, and the Absolute Configuration of the Pyridopyrimidine Indole Alkaloid, Vernavosine.
Authors of publication	Nge, Choy-Eng; Sim, Kae-Shin; Lim, Siew-Huah; Thomas, Noel F.; Low, Yun-Yee; Kam, Toh-Seok
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	10
Pages of publication	2709 - 2717
a	16.2628 ± 0.0003 Å
b	16.2628 ± 0.0003 Å
c	35.9975 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	9520.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2285
Weighted residual factors for all reflections included in the refinement	0.2397
Goodness-of-fit parameter for all reflections included in the refinement	1.416
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187846 (current)	2016-11-05	cif/ Adding structures of 1544484 via cif-deposit CGI script.	1544484.cif