Information card for entry 7131096

Structure parameters

• Common name: 1H-isothiochromene
• Chemical name: Dimethyl 1-(diphenylphosphoryl)-1H-isothiochromene-3,4-dicarboxylate
• Formula: C25 H21 O5 P S
• Calculated formula: C25 H21 O5 P S
• SMILES: P(=O)(C1SC(=C(C(=O)OC)c2c1cccc2)C(=O)OC)(c1ccccc1)c1ccccc1
• Title of publication: Microwave-mediated stereocontrolled annulations of diazo(aryl)methyl(diaryl)phosphine oxides with pyridinium 1,4-zwitterionic thiolates.
• Authors of publication: Sun, Simin; Wei, Yuliang; Xu, Jiaxi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 59
• Journal issue: 2
• Pages of publication: 239 - 242
• a: 9.9928 ± 0.0005 Å
• b: 17.2209 ± 0.0006 Å
• c: 13.4103 ± 0.0005 Å
• α: 90°
• β: 105.451 ± 0.004°
• γ: 90°
• Cell volume: 2224.31 ± 0.16 ų
• Cell temperature: 114.85 ± 0.1 K
• Ambient diffraction temperature: 114.85 ± 0.1 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: 0.0684
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No