Crystallography Open Database

Information card for entry 7713372

Preview

Coordinates	7713372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H16 N2 O0.5 S
Calculated formula	C17.5 H16 N2 O0.5 S
SMILES	c1cccc2CCNC(=S)c3[nH]c4ccccc4c3c12.OC
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	9.113 ± 0.0002 Å
b	10.6532 ± 0.0002 Å
c	16.7093 ± 0.0005 Å
α	108.205 ± 0.0011°
β	100.24 ± 0.001°
γ	92.5769 ± 0.0007°
Cell volume	1507.65 ± 0.06 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	0.0554
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	7713372.cif