Crystallography Open Database

Information card for entry 7713374

Preview

Coordinates	7713374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 Br2 N4 O3
Calculated formula	C39 H36 Br2 N4 O3
SMILES	Brc1ccc2[nH]c3c(c2c1)c1ccccc1CCCNC3=O.Brc1cc2c(n(COCC)c3C(=O)NCCCc4c(cccc4)c23)cc1
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	11.5688 ± 0.0012 Å
b	10.849 ± 0.001 Å
c	27.689 ± 0.005 Å
α	90°
β	99.143 ± 0.011°
γ	90°
Cell volume	3431.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1491
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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.	7713374.cif