Information card for entry 4032957

Structure parameters

• Formula: C20 H18 N2 O5 S
• Calculated formula: C20 H18 N2 O5 S
• SMILES: S(=O)(=O)(N1C2=C(c3ccccc3CO2)CC(=CC1)C)c1ccc(N(=O)=O)cc1
• Title of publication: 4-Diazoisochroman-3-imines: A Class of Metal Carbene Precursors for the Synthesis of Isochromene Derivatives.
• Authors of publication: Ren, Anni; Lang, Bo; Lin, Jialun; Lu, Ping; Wang, Yanguang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 10953 - 10959
• a: 8.5361 ± 0.0008 Å
• b: 9.5425 ± 0.0009 Å
• c: 12.0411 ± 0.0009 Å
• α: 81.946 ± 0.007°
• β: 83.715 ± 0.007°
• γ: 69.347 ± 0.009°
• Cell volume: 906.82 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.074
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No