Information card for entry 4026900

Structure parameters

• Formula: C66 H98 Cl6 N8 O4
• Calculated formula: C66 H98 Cl6 N8 O4
• SMILES: C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O1CCN(C[C@]23C(C)(C)[C@H]4N5Cc6cc(ccc6)CN6[C@H]7[C@@]8([C@@]9(CN%10CCOCC%10)[C@H](N(Cc%10cc(CN%11[C@H](C4)[C@]2(C(C)([C@@H]%11C[C@H]35)C)CN2CCOCC2)ccc%10)[C@H](C9(C)C)C7)C[C@H]6C8(C)C)CN2CCOCC2)CC1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O1CCN(C[C@@]23C(C)(C)[C@@H]4N5Cc6cc(ccc6)CN6[C@@H]7[C@]8([C@]9(CN%10CCOCC%10)[C@@H](N(Cc%10cc(CN%11[C@@H](C4)[C@@]2(C(C)([C@H]%11C[C@@H]35)C)CN2CCOCC2)ccc%10)[C@@H](C9(C)C)C7)C[C@@H]6C8(C)C)CN2CCOCC2)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: 12.5909 ± 0.0005 Å
• b: 16.0545 ± 0.0006 Å
• c: 16.6187 ± 0.0006 Å
• α: 81.534 ± 0.003°
• β: 74.721 ± 0.003°
• γ: 80.6 ± 0.003°
• Cell volume: 3177.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No