Information card for entry 7152180

Structure parameters

• Formula: C24 H21 N5 O2
• Calculated formula: C24 H21 N5 O2
• SMILES: N1(C2C(N=NC=2c2ncccc2)(C(C1=O)(C)C)c1ncccc1)c1ccc(OC)cc1
• Title of publication: The reaction of β-lactam carbenes with 3,6-dipyridyltetrazines: switch of reaction pathways by 2-pyridyl and 4-pyridyl substituents of tetrazines.
• Authors of publication: Wang, Xiao-Rong; Xing, Juan; Yan, Cai-Xia; Cheng, Ying
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 970 - 977
• a: 8.935 ± 0.0018 Å
• b: 20.224 ± 0.004 Å
• c: 11.92 ± 0.002 Å
• α: 90°
• β: 108.98 ± 0.03°
• γ: 90°
• Cell volume: 2036.9 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No