Information card for entry 4026898

Structure parameters

• Formula: C40 H52 N6 O2
• Calculated formula: C40 H52 N6 O2
• SMILES: O1CCN(C[C@@]23C([C@@H]4N([C@H]3C[C@H]3N([C@@H](C4)[C@@]2(C3(C)C)CN2CCOCC2)Cc2ccc(cc2)C#N)Cc2ccc(cc2)C#N)(C)C)CC1.O1CCN(C[C@]23C([C@H]4N([C@@H]3C[C@@H]3N([C@H](C4)[C@]2(C3(C)C)CN2CCOCC2)Cc2ccc(cc2)C#N)Cc2ccc(cc2)C#N)(C)C)CC1
• Title of publication: Substituted Diazatetracyclo[4.4.0.13,10.15,8]dodecanes as Stable Caged Proton Sponges
• Authors of publication: Juraj Galeta; Milan Potáček
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1010 - 1017
• a: 10.1677 ± 0.0004 Å
• b: 11.5098 ± 0.0005 Å
• c: 14.9251 ± 0.0006 Å
• α: 89.064 ± 0.003°
• β: 80.717 ± 0.003°
• γ: 83.191 ± 0.003°
• Cell volume: 1711.62 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No