Information card for entry 7158332

Structure parameters

• Formula: C20 H28 Cl N3 O3 S
• Calculated formula: C20 H28 Cl N3 O3 S
• SMILES: s1cc([n+](C2CCCCC2)c1N/N=C/c1ccc(c(c1OC)OC)OC)C.[Cl-]
• Title of publication: Structural revision of the Mcl-1 inhibitor MIM1: synthesis and biological studies on ovarian cancer cells with evaluation of designed analogues.
• Authors of publication: Paysant, Hippolyte; Hedir, Siham; Justaud, Frédéric; Weiswald, Louis Bastien; El Dine, Assaad Nasr; Soulieman, Ali; Hachem, Ali; Elie, Nicolas; Brotin, Emilie; Denoyelle, Christophe; Bignon, Jérôme; Roussi, Fanny; Jouanne, Marie; Tasseau, Olivier; Roisnel, Thierry; Voisin-Chiret, Anne Sophie; Grée, René; Levoin, Nicolas; Poulain, Laurent
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 41
• Pages of publication: 8968 - 8987
• a: 7.8822 ± 0.0017 Å
• b: 31.959 ± 0.006 Å
• c: 9.896 ± 0.002 Å
• α: 90°
• β: 121.156 ± 0.007°
• γ: 90°
• Cell volume: 2133.3 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No