Information card for entry 4028931

Structure parameters

• Formula: C29 H30 N2 O3
• Calculated formula: C29 H30 N2 O3
• SMILES: O=C(NC1CCCCC1)/C(=C(\O)c1ccccc1)N(Cc1ccccc1)C(=O)c1ccccc1
• 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: 30.524 ± 0.008 Å
• b: 18.141 ± 0.005 Å
• c: 9.129 ± 0.002 Å
• α: 90°
• β: 97.13 ± 0.005°
• γ: 90°
• Cell volume: 5016 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No