Information card for entry 4030599

Structure parameters

• Formula: C23 H35 N3 O2 S
• Calculated formula: C23 H35 N3 O2 S
• SMILES: CC(C)(C)CC(C)(C)NC(=O)CN1c2ccccc2C(=N[C@@H](C1=O)CCSC)C
• 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: 8.7897 ± 0.0004 Å
• b: 9.3515 ± 0.0005 Å
• c: 27.8276 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2287.34 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No