Information card for entry 4023522

Structure parameters

• Formula: C13 H13 Cl N2
• Calculated formula: C13 H13 Cl N2
• SMILES: [C@H]12CCN[C@@]1(C#N)[C@@H](C)c1ccc(cc21)Cl.[C@@H]12CCN[C@]1(C#N)[C@H](C)c1ccc(cc21)Cl
• Title of publication: Allenyl Azide Cycloaddition Chemistry: Exploration of the Scope and Mechanism of Cyclopentennelated Dihydropyrrole Synthesis through Azatrimethylenemethane Intermediates
• Authors of publication: Ken S. Feldman; Malliga R. Iyer; Carlos Silva López; Olalla Nieto Faza
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5090 - 5099
• a: 9.6258 ± 0.0016 Å
• b: 7.7123 ± 0.0013 Å
• c: 16.2 ± 0.003 Å
• α: 90°
• β: 103.75 ± 0.003°
• γ: 90°
• Cell volume: 1168.2 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No