Information card for entry 4027669

Structure parameters

• Formula: C24 H26 I N O2 S
• Calculated formula: C24 H26 I N O2 S
• SMILES: IC(=C\1CN(S(=O)(=O)c2ccc(C)cc2)CC21CC=CCCC2)\c1ccccc1
• Title of publication: Synthesis of 2-Azaspiro[4.6]undec-7-enes from N-Tosyl-N-(3-arylpropargyl)-Tethered 3-Methylcyclohex-2-en-1-ols
• Authors of publication: Ming-Chang P. Yeh; Chia-Jung Liang; Chern-Wei Fan; Wei-Hang Chiu; Jun-Yuan Lo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9707 - 9717
• a: 30.0806 ± 0.0006 Å
• b: 6.4962 ± 0.0002 Å
• c: 27.0302 ± 0.0008 Å
• α: 90°
• β: 122.762 ± 0.001°
• γ: 90°
• Cell volume: 4441.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No