Information card for entry 7131090

Structure parameters

• Formula: C38 H36 N4 O2
• Calculated formula: C38 H36 N4 O2
• SMILES: O=C1N2N([C@H](N3N([C@H]2c2c4c(cccc4)ccc2)C(=O)[C@@H]2[C@H]3[C@H]3CC[C@@H]2C3)c2cccc3ccccc23)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1
• Title of publication: Ring-fused hexahydro-1,2,4,5-tetrazines: synthesis, structure, and mechanistic studies on isolable rotational isomers.
• Authors of publication: Toda, Yasunori; Kooguchi, Airi; Sukegawa, Kimiya; Kikuchi, Ayaka; Suga, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 6
• Pages of publication: 700 - 703
• a: 25.3011 ± 0.0011 Å
• b: 13.331 ± 0.0005 Å
• c: 22.1748 ± 0.0009 Å
• α: 90°
• β: 110.356 ± 0.003°
• γ: 90°
• Cell volume: 7012.2 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No