Information card for entry 7157446

Structure parameters

• Formula: C17 H15 N O2 S
• Calculated formula: C17 H15 N O2 S
• SMILES: S=C1OCC(=C)N1c1ccc(OCc2ccccc2)cc1
• Title of publication: Highly Z-selective synthesis of 1,3-oxathiol-2-ylidenes and 4-methylene-oxazolidine-2-thiones via atom-specific 5-exo-dig cyclization of propargyl alcohol with isothiocyanate.
• Authors of publication: Antony Savarimuthu, S.; Leo Prakash, D. G.; Augustine Thomas, S.; Gandhi, Thirumanavelan; Bera, Mrinal K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 3552 - 3562
• a: 7.3519 ± 0.0009 Å
• b: 7.7182 ± 0.0012 Å
• c: 13.473 ± 0.002 Å
• α: 90.118 ± 0.005°
• β: 98.358 ± 0.004°
• γ: 94.483 ± 0.004°
• Cell volume: 754 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1053
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No