Information card for entry 7204233

Structure parameters

• Formula: C14 H11 Cl2 N O3
• Calculated formula: C14 H11 Cl2 N O3
• SMILES: c1(cccc(c1[C@@H]1[C@]2([C@@H]3C=C[C@H](N12)O3)C(=O)OC)Cl)Cl.c1(cccc(c1[C@H]1[C@@]2([C@H]3C=C[C@@H](N12)O3)C(=O)OC)Cl)Cl
• Title of publication: Diels‒Alder reactions of alkyl 2H-azirine-3-carboxylates with furans
• Authors of publication: Alves, M. José; Azoia, Nuno G.; Bickley, Jamie F.; Fortes, A. Gil; Gilchrist, Thomas L.; Mendonça, Ricardo
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 2969
• a: 18.731 ± 0.013 Å
• b: 8.372 ± 0.004 Å
• c: 19.99 ± 0.03 Å
• α: 90°
• β: 117.72 ± 0.14°
• γ: 90°
• Cell volume: 2775 ± 6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.762
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No