Information card for entry 7050230

Structure parameters

• Formula: C16 H15 N O S
• Calculated formula: C16 H15 N O S
• SMILES: S(c1ccccc1C1=NCCO1)Cc1ccccc1
• 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: 5.6512 ± 0.001 Å
• b: 7.9702 ± 0.0014 Å
• c: 30.441 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1371.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No