Information card for entry 1553277

Structure parameters

• Formula: C19 H24 Cl Cu N5 O2 S
• Calculated formula: C19 H24 Cl Cu N5 O2 S
• SMILES: [Cu]12([N](N=C(S1)Nc1ccccc1)=Cc1[n]2cc(cc1)CN1CCOCC1)Cl.OC
• Title of publication: New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action.
• Authors of publication: Ohui, Kateryna; Afanasenko, Eleonora; Bacher, Felix; Ting, Rachel Lim Xue; Zafar, Ayesha; Blanco-Cabra, Núria; Torrents, Eduard; Dömötör, Orsolya; May, Nóra V; Darvasiova, Denisa; Enyedy, Éva A; Popović-Bijelić, Ana; Reynisson, Jóhannes; Rapta, Peter; Babak, Maria V.; Pastorin, Giorgia; Arion, Vladimir B.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2019
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 512 - 530
• a: 16.5043 ± 0.0012 Å
• b: 17.7857 ± 0.0012 Å
• c: 7.1311 ± 0.0006 Å
• α: 90°
• β: 96.241 ± 0.003°
• γ: 90°
• Cell volume: 2080.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No