Information card for entry 4028930

Structure parameters

• Formula: C30 H30 F N3 O2
• Calculated formula: C30 H30 F N3 O2
• SMILES: Fc1ccc(C2=Nc3c(C(=O)N(Cc4ccc(cc4)C)C2C(=O)NC2CCCCC2)cccc3)cc1
• 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: 7.335 ± 0.003 Å
• b: 12.541 ± 0.005 Å
• c: 14.091 ± 0.005 Å
• α: 91.456 ± 0.006°
• β: 90.034 ± 0.006°
• γ: 103.156 ± 0.006°
• Cell volume: 1261.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2142
• Residual factor for significantly intense reflections: 0.1964
• Weighted residual factors for significantly intense reflections: 0.4563
• Weighted residual factors for all reflections included in the refinement: 0.469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No