Information card for entry 4345316

Structure parameters

• Formula: C18 H26 N4 O5 S
• Calculated formula: C18 H26 N4 O5 S
• SMILES: S=C(N/N=C/c1c(O)c(cc(c1)C)CN(CC(=O)OC)CC(=O)OC)N(C)C
• 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: 9.8999 ± 0.0004 Å
• b: 13.2618 ± 0.0006 Å
• c: 15.7128 ± 0.0007 Å
• α: 90°
• β: 103.533 ± 0.0017°
• γ: 90°
• Cell volume: 2005.66 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No