Information card for entry 7155876

Structure parameters

• Formula: C21 H21 N3 O
• Calculated formula: C21 H21 N3 O
• SMILES: N1=C(C(=NC1(C)C)c1[nH]c(cc1)c1ccccc1)c1ccccc1.O
• Title of publication: Metal-free C-H functionalization of 2H-imidazole 1-oxides with pyrrolyl fragments in the design of novel azaheterocyclic ensembles
• Authors of publication: Varaksin, Mikhail V.; Moseev, Timofey D.; Chupakhin, Oleg N.; Charushin, Valery; Trofimov, Boris A.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 6.098 ± 0.003 Å
• b: 27.444 ± 0.014 Å
• c: 11.214 ± 0.003 Å
• α: 90°
• β: 103.5 ± 0.03°
• γ: 90°
• Cell volume: 1824.8 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0696
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No