Information card for entry 7131484

Structure parameters

• Formula: C27 H25 N5 O
• Calculated formula: C27 H25 N5 O
• SMILES: n1n(c(c[n+]1c1c(cc(cc1C)C)C)C1(N=NC(=C1[O-])c1ccccc1)c1ccccc1)C
• Title of publication: [4+1] cyclization of α-diazo esters and mesoionic N-heterocyclic olefins.
• Authors of publication: Liang, Qiuming; Zeng, Yimin; Mendez Ocampo, Pedro A.; Zhu, Hui; Qu, Zheng-Wang; Grimme, Stefan; Song, Datong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 32
• Pages of publication: 4770 - 4773
• a: 26.084 ± 0.007 Å
• b: 17.067 ± 0.005 Å
• c: 11.802 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5254 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No