Information card for entry 4345318

Structure parameters

• Formula: C26 H28 N4 O5 S
• Calculated formula: C26 H28 N4 O5 S
• SMILES: S=C(N/N=C/c1c(O)c(cc(c1)C)CN(CC(=O)OC)CC(=O)OC)Nc1c2c(ccc1)cccc2
• 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: 7.5117 ± 0.0005 Å
• b: 11.4401 ± 0.0009 Å
• c: 15.5121 ± 0.0012 Å
• α: 106.14 ± 0.003°
• β: 103.555 ± 0.003°
• γ: 95.311 ± 0.002°
• Cell volume: 1226.94 ± 0.16 ų
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No