Information card for entry 2242804

Structure parameters

• Chemical name: 1-[(1,3-Benzodioxol-5-yl)methyl]-4-(2,6-difluorobenzoyl)piperazine
• Formula: C19 H18 F2 N2 O3
• Calculated formula: C19 H18 F2 N2 O3
• SMILES: N1(CCN(CC1)C(=O)c1c(F)cccc1F)Cc1cc2OCOc2cc1
• Title of publication: Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzoyl)piperazines: similar molecular structures but different intermolecular interactions
• Authors of publication: Mahesha, Ninganayaka; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Furuya, Tetsundo; Haraguchi, Tomoyuki; Akitsu, Takashiro; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 202 - 207
• a: 14.2762 ± 0.0009 Å
• b: 15.9821 ± 0.001 Å
• c: 7.3753 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1682.78 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes