Information card for entry 1518687

Structure parameters

• Formula: C63 H70 N4 O16
• Calculated formula: C63 H70 N4 O16
• SMILES: n1c2Oc3c(OC)cc(cc3OC)C34CC5(c6cc(OC)c(c(OC)c6)Oc6nc(Oc7c(OC)cc(cc7OC)C78CC9(c%10cc(OC)c(Oc1cnc2)c(OC)c%10)CC(CC(C8)C9)C7)cnc6)CC(C4)CC(C3)C5.C(=O)(C)C.O.O.O
• Title of publication: Adamantane-based oxacyclophanes containing pyrazines: synthesis, crystal structure, and self-assembly behavior.
• Authors of publication: Tominaga, Masahide; Kunitomi, Nobuto; Katagiri, Kosuke; Itoh, Tsutomu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 786 - 789
• a: 11.12 ± 0.003 Å
• b: 14.029 ± 0.004 Å
• c: 20.02 ± 0.006 Å
• α: 108.726 ± 0.004°
• β: 98.537 ± 0.004°
• γ: 94.981 ± 0.004°
• Cell volume: 2894.8 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1056
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1783
• 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