Information card for entry 4027670

Structure parameters

• Formula: C25 H28 I N O3 S
• Calculated formula: C25 H28 I N O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1C[C@@]23C(=C(c4ccc(cc4)OC)[C@@H](C2)[C@H](CCC3)I)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: 12.813 ± 0.004 Å
• b: 6.246 ± 0.002 Å
• c: 15.497 ± 0.005 Å
• α: 90°
• β: 110.299 ± 0.004°
• γ: 90°
• Cell volume: 1163.2 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No