Information card for entry 2243696

Structure parameters

• Chemical name: 1-(3-Iodobenzoyl)-4-(2-methoxyphenyl)piperazine
• Formula: C18 H19 I N2 O2
• Calculated formula: C18 H19 I N2 O2
• SMILES: N1(CCN(CC1)c1c(cccc1)OC)C(=O)c1cc(I)ccc1
• Title of publication: Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions
• Authors of publication: Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 5 - 13
• a: 7.4528 ± 0.0004 Å
• b: 17.1306 ± 0.0009 Å
• c: 27.903 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3562.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes