Information card for entry 2005023

Structure parameters

• Common name: 3-oxa-7,10-dibenzyl-7,10-triaza[3.3.3]propellane
• Formula: C22 H26 N2 O
• Calculated formula: C22 H26 N2 O
• SMILES: C123CN(CC1(CN(C2)Cc1ccccc1)COC3)Cc1ccccc1
• Title of publication: Comparison of the Geometries of 3,7,10-Tribenzyl-3,7,10-triaza[3.3.3]propellane, (1), 7,10-Dibenzyl-3-<i>p</i>-tolyl-3,7,10-triaza[3.3.3]propellane, (2), and 7,10-Dibenzyl-3-oxa-7,10-diaza[3.3.3]propellane, (3)
• Authors of publication: Herbstein, F. H.; Kapon, M.; Reisner, G. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1539 - 1543
• a: 35.656 ± 0.02 Å
• b: 9.652 ± 0.005 Å
• c: 11.018 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3792 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1679
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections: 0.1691
• Weighted residual factors for significantly intense reflections: 0.1271
• Goodness-of-fit parameter for all reflections: 0.982
• Goodness-of-fit parameter for significantly intense reflections: 1.22
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No