Information card for entry 1506202

Structure parameters

• Formula: C9.5 H11.5 N0.5 O S0.5
• Calculated formula: C19 H23 N O2 S
• SMILES: S(=O)(=O)(N1CC2=C(C1)CC(=C(CC=C2)C)C)c1ccc(cc1)C
• Title of publication: GaCl3-catalyzed formation of eight-membered rings from enynes bearing a cyclic olefin.
• Authors of publication: Kim, Soo Min; Lee, Sang Ick; Chung, Young Keun
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5425 - 5427
• a: 5.03 ± 0.0004 Å
• b: 12.3658 ± 0.0009 Å
• c: 14.072 ± 0.001 Å
• α: 102.516 ± 0.001°
• β: 95.968 ± 0.001°
• γ: 95.375 ± 0.001°
• Cell volume: 843.74 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No