Information card for entry 7152104

Structure parameters

• Formula: C22 H15 N O S2
• Calculated formula: C22 H15 N O S2
• SMILES: S1CCC2C3=C(/C(OC=2c2c1cccc2)=C/C#N)CSc1ccccc31
• 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: 11.8038 ± 0.0004 Å
• b: 16.2989 ± 0.0005 Å
• c: 19.3777 ± 0.0008 Å
• α: 90°
• β: 105.682 ± 0.002°
• γ: 90°
• Cell volume: 3589.3 ± 0.2 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 K
• Number of distinct elements: 5
• 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: 0.1403
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No