Information card for entry 7155843

Structure parameters

• Formula: C20 H25 N3 O2
• Calculated formula: C20 H25 N3 O2
• SMILES: c12ccccc1CN1C(=N2)CCC1(C(=O)C)C(=O)NC1CCCCC1
• Title of publication: Novel pyrrolobenzodiazepine and pyrroloquinazoline scaffolds synthesized by a simple and highly selective Ugi/cyclization sequence
• Authors of publication: Garcia-Valverde, Maria; Pertejo, Pablo; Peña-Calleja, Pablo; Carreira-Barral, Israel; quesada, roberto; Cordero, Nicolás A.; Rodríguez, Francisco J.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.9552 ± 0.0005 Å
• b: 10.5626 ± 0.0005 Å
• c: 10.569 ± 0.0005 Å
• α: 69.563 ± 0.003°
• β: 62.162 ± 0.003°
• γ: 69.785 ± 0.003°
• Cell volume: 898.28 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No