Information card for entry 1502001

Structure parameters

• Formula: C24 H24 N2 O
• Calculated formula: C24 H24 N2 O
• SMILES: c1(c(c2C(=O)C(C)(C)N=C(c2[nH]1)c1ccccc1)c1ccccc1)C(C)C
• 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: 12.118 ± 0.002 Å
• b: 13.959 ± 0.003 Å
• c: 12.467 ± 0.003 Å
• α: 90°
• β: 107.72 ± 0.03°
• γ: 90°
• Cell volume: 2008.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1253
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No