Information card for entry 4345315

Structure parameters

• Formula: C16 H22 N4 O5 S
• Calculated formula: C16 H22 N4 O5 S
• SMILES: S=C(N/N=C/c1c(O)c(cc(c1)C)CN(CC(=O)OC)CC(=O)OC)N
• Title of publication: New Iminodiacetate-Thiosemicarbazone Hybrids and Their Copper(II) Complexes Are Potential Ribonucleotide Reductase R2 Inhibitors with High Antiproliferative Activity.
• Authors of publication: Zaltariov, Mirela F.; Hammerstad, Marta; Arabshahi, Homayon J.; Jovanović, Katarina; Richter, Klaus W.; Cazacu, Maria; Shova, Sergiu; Balan, Mihaela; Andersen, Niels H.; Radulović, Siniša; Reynisson, Jóhannes; Andersson, K. Kristoffer; Arion, Vladimir B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 3532 - 3549
• a: 26.571 ± 0.004 Å
• b: 9.867 ± 0.0013 Å
• c: 19.202 ± 0.003 Å
• α: 90°
• β: 130.646 ± 0.009°
• γ: 90°
• Cell volume: 3819.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No