Information card for entry 1520724

Structure parameters

• Chemical name: 3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid Hydrate A 1.73
• Formula: C22 H28.46 N3 O4.73
• Calculated formula: C22 H28.2375 N3 O4.732
• Title of publication: Navigating the Waters of Unconventional Crystalline Hydrates.
• Authors of publication: Braun, Doris E.; Koztecki, Lien H.; McMahon, Jennifer A.; Price, Sarah L.; Reutzel-Edens, Susan M
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2015
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 3069 - 3088
• a: 26.498 ± 0.003 Å
• b: 9.6469 ± 0.0008 Å
• c: 20.342 ± 0.003 Å
• α: 90°
• β: 128.706 ± 0.004°
• γ: 90°
• Cell volume: 4057.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No