Information card for entry 4034024

Structure parameters

• Formula: C27 H24 Br N O2 S
• Calculated formula: C27 H24 Br N O2 S
• SMILES: Brc1ccc(C2=C3CC[C@@]3(CN(S(=O)(=O)c3ccc(cc3)C)C=C2)c2ccccc2)cc1
• 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: 7.0599 ± 0.0001 Å
• b: 15.7538 ± 0.0002 Å
• c: 20.8421 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2318.06 ± 0.06 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No