Information card for entry 7204231

Structure parameters

• Formula: C15 H15 Cl2 N O4
• Calculated formula: C15 H15 Cl2 N O4
• SMILES: c1(cccc(c1[C@@H]1[C@@](C(=O)OC)([C@@H]2C=C[C@H](O2)OC)N1)Cl)Cl.c1(cccc(c1[C@H]1[C@](C(=O)OC)([C@H]2C=C[C@@H](O2)OC)N1)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: 10.12 ± 0.002 Å
• b: 11.74 ± 0.002 Å
• c: 25.984 ± 0.005 Å
• α: 90°
• β: 91.78 ± 0.03°
• γ: 90°
• Cell volume: 3085.6 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No