Information card for entry 4022715

Structure parameters

• Formula: C32 H34 Cl N3
• Calculated formula: C32 H34 Cl N3
• SMILES: Clc1cc2c(n(nc2cc1)N(CC)CC)C#CC1(C(C1(C)C)(C)C)c1ccccc1c1ccccc1
• Title of publication: CuCl-Induced Formation and Migration of Isoindazolyl Carbenoids
• Authors of publication: Laura D. Shirtcliff; Michael M. Haley; Rainer Herges
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2411 - 2418
• a: 16.1958 ± 0.0013 Å
• b: 11.0313 ± 0.0009 Å
• c: 16.4263 ± 0.0013 Å
• α: 90°
• β: 111.492 ± 0.002°
• γ: 90°
• Cell volume: 2730.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No