Information card for entry 1520723

Structure parameters

• Chemical name: 3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid Dihydrate
• Formula: C22 H29 N3 O5
• Calculated formula: C22 H29 N3 O5
• 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: 13.212 ± 0.002 Å
• b: 9.1505 ± 0.0015 Å
• c: 18.16 ± 0.003 Å
• α: 90°
• β: 105.195 ± 0.011°
• γ: 90°
• Cell volume: 2118.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No