Information card for entry 4036599

Structure parameters

• Formula: C30 H26 N2 O2 S
• Calculated formula: C30 H26 N2 O2 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N(c1ccccc1)c1c(c2c(cccc2)n1CC=C)c1ccccc1
• Title of publication: Insertion of N-Tosylacetimidates/Acetimidamides onto Arynes via [2 + 2] Cycloaddition.
• Authors of publication: Kranthikumar, Ramagonolla; Chegondi, Rambabu; Chandrasekhar, Srivari
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 6
• Pages of publication: 2451 - 2459
• a: 10.172 ± 0.0005 Å
• b: 10.462 ± 0.0005 Å
• c: 12.878 ± 0.0006 Å
• α: 68.824 ± 0.001°
• β: 83.945 ± 0.001°
• γ: 83.791 ± 0.001°
• Cell volume: 1267.17 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.06
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No