Information card for entry 7152181

Structure parameters

• Formula: C24 H21 N5 O2
• Calculated formula: C24 H21 N5 O2
• SMILES: N1(C(=O)C(C(=C1c1nnn2c1cccc2)c1ncccc1)(C)C)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: 9.926 ± 0.002 Å
• b: 10.434 ± 0.002 Å
• c: 10.832 ± 0.002 Å
• α: 105.94 ± 0.03°
• β: 101.26 ± 0.03°
• γ: 102.67 ± 0.03°
• Cell volume: 1012.7 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No