Information card for entry 2014143

Structure parameters

• Common name: 2,6-bis(4-methoxybenzyl)-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-s-indacene
• Chemical name: N,N'-di-4'-methoxybenzylbispyrrolidino[2,3-5,6]pyrazine
• Formula: C24 H26 N4 O2
• Calculated formula: C24 H26 N4 O2
• SMILES: COc1ccc(cc1)CN1Cc2c(C1)nc1c(n2)CN(C1)Cc1ccc(cc1)OC
• Title of publication: 2,6-Dibenzyl-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-<i>s</i>-indacene and 2,6-bis(4-methoxybenzyl)-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-<i>s</i>-indacene
• Authors of publication: Gilles Gasser; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o514 - o516
• a: 20.852 ± 0.002 Å
• b: 5.6574 ± 0.0005 Å
• c: 8.6905 ± 0.0009 Å
• α: 90°
• β: 94.4 ± 0.013°
• γ: 90°
• Cell volume: 1022.18 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes