Information card for entry 4032956

Structure parameters

• Formula: C25 H21 N O3 S
• Calculated formula: C25 H21 N O3 S
• SMILES: S(=O)(=O)(/N=C/1OCc2c([C@@]31[C@H]1c4ccccc4C[C@@H]31)cccc2)c1ccc(cc1)C.S(=O)(=O)(/N=C/1OCc2c([C@]31[C@@H]1c4ccccc4C[C@H]31)cccc2)c1ccc(cc1)C
• 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: 8.3061 ± 0.0005 Å
• b: 15.8 ± 0.001 Å
• c: 16.4284 ± 0.0011 Å
• α: 96.424 ± 0.006°
• β: 101.261 ± 0.006°
• γ: 103.543 ± 0.006°
• Cell volume: 2027.4 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1123
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2199
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No