Information card for entry 7050229

Structure parameters

• Formula: C18 H16 N2 O2 S2
• Calculated formula: C18 H16 N2 O2 S2
• SMILES: S(Sc1ccccc1C1=NCCO1)c1ccccc1C1=NCCO1
• Title of publication: Synthesis of organochalcogens stabilized by intramolecular non-bonded interactions of sterically unhindered 2-phenyl-2-oxazolineElectronic supplementary information (ESI) available: 77Se NMR spectrum of 14, molecular structure of 16 and packing diagram of 15. See http://www.rsc.org/suppdata/nj/b3/b312364b/
• Authors of publication: Kumar, Sangit; Kandasamy, Karuppasamy; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 640
• a: 7.7728 ± 0.0007 Å
• b: 7.7691 ± 0.0006 Å
• c: 15.5568 ± 0.0013 Å
• α: 85.376 ± 0.005°
• β: 85.84 ± 0.007°
• γ: 63.251 ± 0.007°
• Cell volume: 835.48 ± 0.13 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: 0.0323
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No