Information card for entry 1566544

Structure parameters

• Formula: C28 H28 Br Cl Cu N6 O2
• Calculated formula: C28 H28 Br Cl Cu N6 O2
• SMILES: Brc1ccc2[nH]c3C4=N[N]5[Cu](Cl)(N4Cc4ccccc4c3c2c1)([n]1c(C=5)ccc(c1)CN1CCOCC1)[OH]C
• Title of publication: Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.
• Authors of publication: Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2022
• Journal volume: 65
• Journal issue: 3
• Pages of publication: 2238 - 2261
• a: 16.1127 ± 0.0006 Å
• b: 8.9758 ± 0.0003 Å
• c: 19.2463 ± 0.0007 Å
• α: 90°
• β: 103.825 ± 0.0013°
• γ: 90°
• Cell volume: 2702.85 ± 0.17 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: 0.0394
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No