Information card for entry 4510372

Structure parameters

• Chemical name: 3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid
• Formula: C22 H25 N3 O3
• Calculated formula: C22 H25 N3 O3
• SMILES: C1(=Nc2c(cccc2)Oc2c1cccc2)N1CCN(CC1)CC(C(=O)O)(C)C
• Title of publication: Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape
• Authors of publication: Braun, Doris E.; McMahon, Jennifer A.; Koztecki, Lien H.; Price, Sarah L.; Reutzel-Edens, Susan M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 2056
• a: 9.397 ± 0.0003 Å
• b: 10.8925 ± 0.0003 Å
• c: 11.0095 ± 0.0004 Å
• α: 65.728 ± 0.002°
• β: 67.321 ± 0.002°
• γ: 77.584 ± 0.002°
• Cell volume: 945.71 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No