Information card for entry 1501999

Structure parameters

• Formula: C31 H34 N4 O
• Calculated formula: C31 H34 N4 O
• SMILES: n1(nc(c2nc(c(c2c1C(C)C)c1ccccc1)C(C)C)c1ccccc1)NCc1ccccc1.O
• Title of publication: One-pot synthesis of pyrrolo[3,2-d]pyridazines and pyrrole-2,3-diones via zirconocene-mediated four-component coupling of Si-tethered diyne, nitriles, and azide.
• Authors of publication: Zhang, Shaoguang; Zhao, Jing; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1626 - 1629
• a: 10.912 ± 0.002 Å
• b: 11.048 ± 0.002 Å
• c: 12.028 ± 0.002 Å
• α: 84 ± 0.03°
• β: 69.82 ± 0.03°
• γ: 79.15 ± 0.03°
• Cell volume: 1335.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.133
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No