Information card for entry 4027662

Structure parameters

• Formula: C24 H25 Br Cl N O2 S
• Calculated formula: C24 H25 Br Cl N O2 S
• SMILES: Brc1ccc(C(=C\2C3(CN(S(=O)(=O)c4ccc(C)cc4)C2)CCCC=CC3)\Cl)cc1
• 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: 6.4264 ± 0.0002 Å
• b: 9.032 ± 0.0003 Å
• c: 39.7647 ± 0.0015 Å
• α: 90°
• β: 92.139 ± 0.001°
• γ: 90°
• Cell volume: 2306.46 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1942
• Residual factor for significantly intense reflections: 0.1333
• Weighted residual factors for significantly intense reflections: 0.3366
• Weighted residual factors for all reflections included in the refinement: 0.3696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No