Information card for entry 1502000

Structure parameters

• Formula: C24 H25 N O2
• Calculated formula: C24 H25 N O2
• SMILES: c1(c(c(c(C(C)C)[nH]1)c1ccccc1)C(=O)C(C)C)C(=O)c1ccccc1
• 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: 6.2237 ± 0.0012 Å
• b: 12.171 ± 0.002 Å
• c: 13.138 ± 0.003 Å
• α: 82.83 ± 0.03°
• β: 80.74 ± 0.03°
• γ: 82.4 ± 0.03°
• Cell volume: 968.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1245
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No