Information card for entry 7204232

Structure parameters

• Formula: C14 H13 Cl2 N O4
• Calculated formula: C14 H13 Cl2 N O4
• SMILES: c1(cccc(c1[C@@H]1[C@@](C(=O)OC)([C@@H]2C=C[C@@H](O2)O)N1)Cl)Cl.c1(cccc(c1[C@H]1[C@](C(=O)OC)([C@H]2C=C[C@H](O2)O)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: 9.0873 ± 0.0018 Å
• b: 9.1031 ± 0.0018 Å
• c: 9.6666 ± 0.0019 Å
• α: 84.86 ± 0.03°
• β: 82.88 ± 0.03°
• γ: 69.28 ± 0.03°
• Cell volume: 741.3 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No