Information card for entry 1507582

Structure parameters

• Formula: C23 H23 Cl N0 O0 S0
• Calculated formula: C23 H23 Cl
• SMILES: C(=C1\CCCC21CCCC=C2)(c1ccc(cc1)c1ccccc1)\Cl
• Title of publication: Facile Synthesis of Azaspirocycles via Iron Trichloride-Promoted Cyclization/Chlorination of Cyclic 8-Aryl-5-aza-5-tosyl-2-en-7-yn-1-ols.
• Authors of publication: Yeh, Ming-Chang P; Fang, Cheng-Wei; Lin, Hsin-Hui
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1830 - 1833
• a: 6.4877 ± 0.0012 Å
• b: 7.8187 ± 0.0014 Å
• c: 36.654 ± 0.007 Å
• α: 90°
• β: 92.67 ± 0.004°
• γ: 90°
• Cell volume: 1857.3 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No