Information card for entry 7061459

Structure parameters

• Formula: C17 H20 N4 O2 S
• Calculated formula: C17 H20 N4 O2 S
• SMILES: C1CCCCC1/N=C1/N(C(=CS1)C)/N=C/c1ccc(cc1)N(=O)=O
• Title of publication: Synthesis and biological evaluation of FJ-809, a compound originally described as MIM1 and an inhibitor of the anti-apoptotic protein Mcl-1
• Authors of publication: Justaud, Frédéric; Paysant, Hippolyte; Weiswald, Louis Bastien; Jebahi, Abdelghani; Jouanne, Marie; Elie, Nicolas; Voisin-Chiret, Anne Sophie; Roisnel, Thierry; Orione, Clément; Levoin, Nicolas; Poulain, Laurent; Grée, René
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 9119 - 9127
• a: 6.142 ± 0.0005 Å
• b: 22.742 ± 0.0018 Å
• c: 12.2786 ± 0.0008 Å
• α: 90°
• β: 96.538 ± 0.003°
• γ: 90°
• Cell volume: 1703.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No