Information card for entry 4030601

Structure parameters

• Formula: C24 H27 N3 O2
• Calculated formula: C24 H27 N3 O2
• SMILES: C1(CCCCC1)NC(=O)CN1C(=O)[C@@H](C)N=C(c2ccccc2)c2ccccc12
• Title of publication: Integrated Ugi-Based Assembly of Functionally, Skeletally, and Stereochemically Diverse 1,4-Benzodiazepin-2-ones.
• Authors of publication: Azuaje, Jhonny; Pérez-Rubio, José M; Yaziji, Vicente; El Maatougui, Abdelaziz; González-Gomez, José Carlos; Sánchez-Pedregal, V\?íctor M; Navarro-Vázquez, Armando; Masaguer, Christian F.; Teijeira, Marta; Sotelo, Eddy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1533 - 1549
• a: 4.8715 ± 0.0002 Å
• b: 13.7364 ± 0.0005 Å
• c: 31.9079 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2135.18 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No