Information card for entry 1566567

Structure parameters

• Chemical name: JG1582
• Formula: C36 H31 N5 O
• Calculated formula: C36 H31 N5 O
• SMILES: O=C1N(C2CCN(Cc3ccc(c4c5n(c6c(nc5c5ccccc5)cccc6)cc4)cc3)CC2)c2c(N1)cccc2
• Title of publication: Synthesis, Crystal Structure and Anti-Leukemic Activity of 1,3-Dihydro-1-{1-[4-(4-phenylpyrrolo[1,2-a]quinoxalin-3-yl)benzyl]piperidin-4-yl}-2H-benzimidazol-2-one
• Authors of publication: Guillon, Jean; Savrimoutou, Solène; Albenque-Rubio, Sandra; Pinaud, Noël; Moreau, Stéphane; Desplat, Vanessa
• Journal of publication: Molbank
• Year of publication: 2022
• Journal volume: 2022
• Journal issue: 1
• Pages of publication: M1333
• a: 7.8563 ± 0.0008 Å
• b: 9.2517 ± 0.001 Å
• c: 21.803 ± 0.002 Å
• α: 95.923 ± 0.003°
• β: 98.136 ± 0.002°
• γ: 96.538 ± 0.003°
• Cell volume: 1547.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No