Information card for entry 4028932

Structure parameters

• Formula: C32 H38 N2 O5
• Calculated formula: C32 H38 N2 O5
• SMILES: N(C(=O)C(=C(O)\c1ccccc1)\N(C(=O)c1c(O)cccc1)Cc1ccccc1)C1CCCCC1.OC(C)C
• 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: 7.713 ± 0.003 Å
• b: 23.147 ± 0.007 Å
• c: 16.773 ± 0.005 Å
• α: 90°
• β: 93.335 ± 0.007°
• γ: 90°
• Cell volume: 2989.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2116
• Residual factor for significantly intense reflections: 0.2036
• Weighted residual factors for significantly intense reflections: 0.3923
• Weighted residual factors for all reflections included in the refinement: 0.3971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No