Information card for entry 1555491

Structure parameters

• Formula: C23 H29 N O4 S
• Calculated formula: C23 H29 N O4 S
• SMILES: COc1ccc2c(c1)CC[NH+]1[C@@H]2[C@H]2CC[C@H](C2)C1.Cc1ccc(cc1)S(=O)(=O)[O-].COc1ccc2c(c1)CC[NH+]1[C@H]2[C@@H]2CC[C@@H](C2)C1.Cc1ccc(cc1)S(=O)(=O)[O-]
• Title of publication: Oxidative Rearrangement via in Situ Generated N-Chloroamine: Synthesis of Fused Tetrahydroisoquinolines.
• Authors of publication: Murai, Kenichi; Matsuura, Kei; Aoyama, Hiroshi; Fujioka, Hiromichi
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1314 - 1317
• a: 9.523 ± 0.0001 Å
• b: 9.6405 ± 0.0017 Å
• c: 11.7824 ± 0.0003 Å
• α: 83.18 ± 0.04°
• β: 76.85 ± 0.03°
• γ: 71.05 ± 0.04°
• Cell volume: 995.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No