Information card for entry 4027659

Structure parameters

• Formula: C25 H28 Cl3 N O2 S
• Calculated formula: C25 H28 Cl3 N O2 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1CC2(CC=CCCC2)/C(=C(\c2ccccc2)Cl)C1.C(Cl)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: 10.0468 ± 0.0005 Å
• b: 23.7447 ± 0.0011 Å
• c: 10.5822 ± 0.0005 Å
• α: 90°
• β: 92.383 ± 0.003°
• γ: 90°
• Cell volume: 2522.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No