Information card for entry 2243045

Structure parameters

• Chemical name: 1-(2-Bromoobenzoyl)-4-(4-methoxyphenyl)piperazine
• Formula: C18 H19 Br N2 O2
• Calculated formula: C18 H19 Br N2 O2
• SMILES: N1(CCN(CC1)c1ccc(cc1)OC)C(=O)c1c(Br)cccc1
• Title of publication: Six 1-aroyl-4-(4-methoxyphenyl)piperazines: similar molecular structures but different patterns of supramolecular assembly
• Authors of publication: Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Sagar, Belakavadi K.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1253 - 1260
• a: 12.9119 ± 0.0014 Å
• b: 13.3664 ± 0.0016 Å
• c: 19.5019 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3365.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes