Crystallography Open Database

Information card for entry 7713376

Preview

Coordinates	7713376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Br Cl2 N5
Calculated formula	C26 H24 Br Cl2 N5
SMILES	Brc1cc2c3c([nH]c2cc1)/C(=N/N=C(c1ncccc1)\C)NCCCc1ccccc31.ClCCl
Title of publication	Indolo[2,3-e]benzazocines and indolo[2,3-f]benzazonines and their copper(II) complexes as microtubule destabilizing agents
Authors of publication	Arion, Vladimir; Wittmann, Christopher; Dömötör, Orsolya; Kuznetcova, Irina; Spengler, Gabriella; Reynisson, Johannes; Holder, Lauren; Miller, Gavin John; Enyedy, Eva A.; Bai, Ruoli; Hamel, Ernest
Journal of publication	Dalton Transactions
Year of publication	2023
a	11.5481 ± 0.0007 Å
b	11.5707 ± 0.0007 Å
c	20.2679 ± 0.0013 Å
α	79.717 ± 0.005°
β	89.452 ± 0.005°
γ	64.211 ± 0.004°
Cell volume	2392.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1795
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
284790 (current)	2023-07-05	cif/ Adding structures of 7713369, 7713370, 7713371, 7713372, 7713373, 7713374, 7713375, 7713376, 7713377 via cif-deposit CGI script.	7713376.cif