Information card for entry 7119803

Structure parameters

• Formula: C16.5 H14 Cl N3 O3 S
• Calculated formula: C16.5 H14 Cl N3 O3 S
• SMILES: S(=O)(=O)(/N=C1\OCc2ccccc2C1=N#N)c1ccc(cc1)C.ClCCl
• Title of publication: Convenient preparation of 4-diazoisochroman-3-imines and 3-subsituted 3,5-dihydroisochromeno[3,4-d][1,2,3]triazoles.
• Authors of publication: Ren, Anni; Lu, Ping; Wang, Yanguang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3769 - 3772
• a: 8.32 ± 0.0006 Å
• b: 8.941 ± 0.0005 Å
• c: 24.9526 ± 0.0017 Å
• α: 83.367 ± 0.005°
• β: 81.578 ± 0.006°
• γ: 67.51 ± 0.006°
• Cell volume: 1692.9 ± 0.2 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: 0.0912
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No