Information card for entry 1516129

Structure parameters

• Formula: C37 H34 N2 O6 S2
• Calculated formula: C37 H34 N2 O6 S2
• SMILES: S(=O)(=O)(N1CC2=C(c3ccccc3)CC2=C(c2ccccc2)C(C\1=N/S(=O)(=O)c1ccc(cc1)C)C(=O)OCC)c1ccc(cc1)C
• 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: 17.511 ± 0.003 Å
• b: 10.814 ± 0.002 Å
• c: 23.711 ± 0.008 Å
• α: 90°
• β: 130.536 ± 0.018°
• γ: 90°
• Cell volume: 3412.4 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No