Information card for entry 2009214

Structure parameters

• Chemical name: 1,4-Bis(2-hydroxy-5-methylbenzyl)piperazine
• Formula: C20 H26 N2 O2
• Calculated formula: C20 H26 N2 O2
• SMILES: Oc1ccc(cc1CN1CCN(CC1)Cc1cc(C)ccc1O)C
• Title of publication: 1,4-Bis(2-hydroxy-5-methylbenzyl)piperazine
• Authors of publication: Kuppayee, M.; Kumaran, D.; Ponnuswamy, M. N.; Kandaswamy, M.; Jayanthi Violet, M.; Chinnakali, K.; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2147 - 2149
• a: 5.894 ± 0.001 Å
• b: 8.806 ± 0.001 Å
• c: 17.176 ± 0.001 Å
• α: 90°
• β: 92.92 ± 0.01°
• γ: 90°
• Cell volume: 890.32 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.134
• Weighted residual factors for significantly intense reflections: 0.12
• Goodness-of-fit parameter for all reflections: 0.868
• Goodness-of-fit parameter for significantly intense reflections: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes