Information card for entry 2010806

Structure parameters

• Formula: C21 H24 Cl N4 O2.5
• Calculated formula: C21 H24 Cl N4 O2.5
• SMILES: COC(=O)c1ccc2c(c1)nc(n2Cc1ccc(cc1)Cl)N1CCN(CC1)C.O
• Title of publication: Methyl 1-(4-chlorobenzyl)-2-(4-methylpiperazin-1-yl)-1<i>H</i>-benzimidazole-5-carboxylate hemihydrate
• Authors of publication: Özcan, Sabahat; Kendi, Engin; Tunçbilek, Meral; Göker, Hakan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 459 - 460
• a: 11.227 ± 0.001 Å
• b: 13.443 ± 0.001 Å
• c: 15.835 ± 0.002 Å
• α: 68.06 ± 0.01°
• β: 72.55 ± 0.01°
• γ: 76.3 ± 0.01°
• Cell volume: 2093.6 ± 0.4 ų
• Cell temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No