Information card for entry 1516131

Structure parameters

• Formula: C39 H38 N2 O8 S2
• Calculated formula: C39 H38 N2 O8 S2
• SMILES: S(=O)(=O)(N1/C(=N/S(=O)(=O)c2ccc(cc2)C)C(C(=C2C(=C(c3ccc(OC)cc3)C2)C1)c1ccc(OC)cc1)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: 8.7849 ± 0.0011 Å
• b: 12.6893 ± 0.0016 Å
• c: 16.278 ± 0.002 Å
• α: 85.618 ± 0.01°
• β: 79.626 ± 0.011°
• γ: 82.116 ± 0.011°
• Cell volume: 1765.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2709
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No