Information card for entry 7157448

Structure parameters

• Formula: C17 H13 Cl2 N O S
• Calculated formula: C17 H13 Cl2 N O S
• SMILES: S1/C(=C\c2c(ccc(Cl)c2)C)CO/C1=N/c1ccccc1Cl
• 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: 7.656 ± 0.004 Å
• b: 21.804 ± 0.01 Å
• c: 10.011 ± 0.005 Å
• α: 90°
• β: 106.066 ± 0.018°
• γ: 90°
• Cell volume: 1605.9 ± 1.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.657
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No