Information card for entry 4027668

Structure parameters

• Formula: C19 H23 Cl O2
• Calculated formula: C19 H23 Cl O2
• SMILES: C(=C1\CCCC21CCC(=O)CCC2)(c1cc(ccc1)OC)\Cl
• 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: 12.1863 ± 0.0005 Å
• b: 10.7876 ± 0.0005 Å
• c: 16.784 ± 0.0006 Å
• α: 90°
• β: 131.872 ± 0.002°
• γ: 90°
• Cell volume: 1643 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No