Information card for entry 4036598

Structure parameters

• Formula: C25 H26 Cl N O5 S
• Calculated formula: C25 H26 Cl N O5 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)/N=C(c1c(cc(cc1Cc1cccc(c1)Cl)OC)OC)/OCC
• 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: 17.706 ± 0.0004 Å
• b: 14.323 ± 0.0006 Å
• c: 9.7 ± 0.0008 Å
• α: 90°
• β: 104.923 ± 0.002°
• γ: 90°
• Cell volume: 2377 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No