Information card for entry 4032955

Structure parameters

• Formula: C25 H23 Cl2 N O3 S
• Calculated formula: C25 H23 Cl2 N O3 S
• SMILES: S(=O)(=O)(/N=C/1OCc2ccccc2[C@@]21C[C@H]2c1ccccc1)c1ccc(cc1)C.ClCCl.S(=O)(=O)(/N=C/1OCc2ccccc2[C@]21C[C@@H]2c1ccccc1)c1ccc(cc1)C.ClCCl
• 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: 8.5868 ± 0.0003 Å
• b: 9.9563 ± 0.0005 Å
• c: 14.1824 ± 0.0006 Å
• α: 87.05 ± 0.004°
• β: 88.435 ± 0.003°
• γ: 89.106 ± 0.004°
• Cell volume: 1210.31 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No