Information card for entry 2312105

Structure parameters

• Chemical name: / (2^2^<i>RS</i>,2^3^<i>SR</i>,2^5^<i>RS</i>,2^6^<i>SR</i>)-\ 2^3^,2^5^,5-trimethyl-2^1^-(2,2,2-\ trifluoroacetyl)-5-aza-2(2,6)-piperidina-1,3(2,5)-difuranacyclohexaphan-\ 2^4^-one
• Formula: C20 H21 F3 N2 O4
• Calculated formula: C20 H21 F3 N2 O4
• SMILES: FC(F)(F)C(=O)N1[C@H]2c3ccc(CN(Cc4ccc([C@@H]1[C@H](C(=O)[C@H]2C)C)o4)C)o3
• Title of publication: Crystal structure and Hirshfeld surface analysis of (2² <i>RS</i>,2³ <i>SR</i>,2⁵ <i>RS</i>,2⁶ <i>SR</i>)-2³,2⁵,5-trimethyl-2¹-(2,2,2-tri-fluoro-acet-yl)-5-aza-2(2,6)-piperidina-1,3(2,5)-di-furana-cyclo-hexa-phan-2⁴-one.
• Authors of publication: Yıldırım, Sema Öztürk; Akkurt, Mehmet; Ershova, Anastasia A.; Grigoriev, Mikhail S.; Rocha, Bruno G. M.; Bhattarai, Ajaya
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 292 - 296
• a: 11.1351 ± 0.0001 Å
• b: 17.0545 ± 0.0002 Å
• c: 19.9131 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3781.57 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes