Information card for entry 1516130

Structure parameters

• Formula: C39 H32 N4 O6 S2
• Calculated formula: C39 H32 N4 O6 S2
• SMILES: S(=O)(=O)(N(CC#Cc1ccc(C#N)cc1)C(N(S(=O)(=O)c1ccc(cc1)C)CC#Cc1ccc(cc1)C#N)=CC(=O)OCC)c1ccc(C)cc1
• Title of publication: Access to Cyclobutene-Fused Azepines through Au-Catalyzed Cycloisomerization of Stable Alkyne Tethered Ketene N,N-Acetals.
• Authors of publication: Nayak, Sanatan; Ghosh, Nayan; Sahoo, Akhila K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2996 - 2999
• a: 15.0516 ± 0.0015 Å
• b: 28.646 ± 0.003 Å
• c: 18.0316 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7774.7 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.1591
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No