Information card for entry 4028933

Structure parameters

• Formula: C30 H30 F2 I N2 O3.5
• Calculated formula: C30 H30 F2 I N2 O3.5
• SMILES: Ic1ccccc1C(=O)N(Cc1ccccc1)/C(=C(O)\c1ccc(F)cc1F)C(=O)NC1CCCCC1.OCC
• Title of publication: Synthesis of Benzodiazepine β-Turn Mimetics by an Ugi 4CC/Staudinger/Aza-Wittig Sequence. Solving the Conformational Behavior of the Ugi 4CC Adducts
• Authors of publication: Sañudo, María; García-Valverde, María; Marcaccini, Stefano; Delgado, Jacinto J.; Rojo, Josefa; Torroba, Tomás
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 2189 - 2192
• a: 8.0353 ± 0.0013 Å
• b: 34.944 ± 0.006 Å
• c: 20.106 ± 0.003 Å
• α: 90°
• β: 95.283 ± 0.003°
• γ: 90°
• Cell volume: 5621.5 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No