Information card for entry 7062419

Structure parameters

• Formula: C25.5 H24.5 Cl2.5 N5 O5 S
• Calculated formula: C25 H24 Cl N5 O5 S
• SMILES: S(=O)(=O)(N(/C=C(c1ccccc1)/c1n(nnn1)c1ccc(Cl)cc1)CC(O)CO)c1ccc(OC)cc1
• Title of publication: Ring expansion/opening reactions of epoxy ene-amides: access to azabicyclononene, tetrahydropyridine and tetrazole scaffolds
• Authors of publication: Suraj,; Swamy, K. C. Kumara
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 19
• Pages of publication: 9061 - 9065
• a: 10.4254 ± 0.0003 Å
• b: 11.9858 ± 0.0004 Å
• c: 12.4011 ± 0.0003 Å
• α: 69.515 ± 0.003°
• β: 75.7 ± 0.003°
• γ: 88.454 ± 0.003°
• Cell volume: 1403.61 ± 0.08 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No