Information card for entry 7105347

Structure parameters

• Common name: 7-chloro-6-(4-methoxyphenyl)-9-(4-nitrophenyl)-1,4- dithiaspiro(4.4)nona-6,8-diene
• Formula: C20 H16 Cl N O3 S2
• Calculated formula: C20 H16 Cl N O3 S2
• Title of publication: Tandem Nazarov cyclization-halovinylation of divinyl ketones under Vilsmeier conditions: synthesis of highly substituted cyclopentadienes.
• Authors of publication: Wang, Mang; Han, Feng; Yuan, Hongjuan; Liu, Qun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 2247 - 2249
• a: 6.808 ± 0.002 Å
• b: 16.045 ± 0.005 Å
• c: 18.12 ± 0.006 Å
• α: 90°
• β: 96.286 ± 0.006°
• γ: 90°
• Cell volume: 1967.4 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No