Information card for entry 1553272

Structure parameters

• Formula: C18 H21 N5 O S
• Calculated formula: C18 H21 N5 O S
• SMILES: S=C(N/N=C\c1ncc(cc1)CN1CCOCC1)Nc1ccccc1
• 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: 7.1287 ± 0.0002 Å
• b: 15.0536 ± 0.0006 Å
• c: 16.4704 ± 0.0006 Å
• α: 90°
• β: 97.81 ± 0.002°
• γ: 90°
• Cell volume: 1751.09 ± 0.11 ų
• 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No