Information card for entry 7155842

Structure parameters

• Formula: C23 H25 N3 O2
• Calculated formula: C23 H25 N3 O2
• SMILES: O=C(NC(C)(C)C)C12N(C(=O)CC1)Cc1c(N=C2c2ccccc2)cccc1
• 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: 9.1046 ± 0.0008 Å
• b: 15.0988 ± 0.0014 Å
• c: 14.5408 ± 0.0015 Å
• α: 90°
• β: 93.271 ± 0.006°
• γ: 90°
• Cell volume: 1995.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No