Information card for entry 2238720

Structure parameters

• Common name: Bis-[1-(benzo[1,3]dioxol-5-yl-methyl)piperazinyl]methane
• Chemical name: Bis{4-[(1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methane
• Formula: C25 H32 N4 O4
• Calculated formula: C25 H32 N4 O4
• SMILES: C1Oc2c(O1)cc(cc2)CN1CCN(CC1)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• Title of publication: Bis{4-[(1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methane
• Authors of publication: Kavitha, Channappa N.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1669
• a: 38.8025 ± 0.001 Å
• b: 9.7675 ± 0.0002 Å
• c: 6.09571 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2310.29 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No