Information card for entry 7152106

Structure parameters

• Formula: C23 H17 N O2 S
• Calculated formula: C23 H17 N O2 S
• SMILES: S1c2c(C3C4=C(OC(/C=3C1)=C\C#N)c1cc(ccc1OCC4)C)cccc2
• Title of publication: Non-catalytic approach to the synthesis of partially reduced 'S' shaped dioxathia- and oxadithiahelicenes through base induced inter- and intramolecular C-C bond formation.
• Authors of publication: Maurya, Hardesh K.; Tandon, Vishnu K.; Kumar, Brijesh; Kumar, Abhinav; Huch, Volker; Ram, Vishnu Ji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 605 - 613
• a: 7.723 ± 0.002 Å
• b: 9.374 ± 0.004 Å
• c: 24.947 ± 0.007 Å
• α: 90°
• β: 95.26 ± 0.03°
• γ: 90°
• Cell volume: 1798.4 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No