Information card for entry 4034023

Structure parameters

• Formula: C27 H25 N O2 S
• Calculated formula: C27 H25 N O2 S
• SMILES: S(=O)(=O)(N1C=CC(=C2CCC2(C1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Asymmetric Synthesis of Azepine-Fused Cyclobutanes from Yne-Methylenecyclopropanes Involving Cyclopropanation/C-C Cleavage/Wagner-Meerwein Rearrangement and Reaction Mechanism.
• Authors of publication: Li, Chen-Long; Yu, Zhi-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 9913 - 9928
• a: 12.7314 ± 0.0008 Å
• b: 23.7964 ± 0.0015 Å
• c: 7.2381 ± 0.0004 Å
• α: 90°
• β: 90.855 ± 0.005°
• γ: 90°
• Cell volume: 2192.6 ± 0.2 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 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: 0.0993
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No