Information card for entry 7704357

Structure parameters

• Formula: C11 H12 Cl N5 O
• Calculated formula: C11 H12 Cl N5 O
• SMILES: [Cl-].n1(cc[nH+]c1/C=N/NC(=O)c1ccncc1)C
• Title of publication: X1INH, an improved next-generation affinity-optimized hydrazonic ligand, attenuates abnormal copper(I)/copper(II)-α-Syn interactions and affects protein aggregation in a cellular model of synucleinopathy.
• Authors of publication: Cukierman, Daphne S.; Lázaro, Diana F; Sacco, Pamela; Ferreira, Patrícia R; Diniz, Renata; Fernández, Claudio O; Outeiro, Tiago F.; Rey, Nicolás A
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16252 - 16267
• a: 4.3066 ± 0.0004 Å
• b: 17.7428 ± 0.0011 Å
• c: 8.1657 ± 0.0005 Å
• α: 90°
• β: 102.475 ± 0.007°
• γ: 90°
• Cell volume: 609.22 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No