Information card for entry 4027661

Structure parameters

• Formula: C27 H32 Cl N O2 S
• Calculated formula: C27 H32 Cl N O2 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1C/C(=C(c2ccc(C)cc2)\Cl)C2(CC=CCC(C)(C)C2)C1
• 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: 10.139 ± 0.0014 Å
• b: 10.6335 ± 0.0016 Å
• c: 12.1689 ± 0.0018 Å
• α: 85.808 ± 0.003°
• β: 71.051 ± 0.002°
• γ: 86.101 ± 0.003°
• Cell volume: 1236.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No