Information card for entry 4025855

Structure parameters

• Formula: C19 H17 Cl2 N5
• Calculated formula: C19 H17 Cl2 N5
• SMILES: c1(ccc(cc1)Cl)N1[C@H](c2cccn2c2c1ncnc2Cl)[C@@H]1CCCN1
• Title of publication: Stereochemistry as a Tool in Deciphering the Processes of a Tandem Iminium Cyclization and Smiles Rearrangement
• Authors of publication: Jinbao Xiang; Tong Zhu; Qun Dang; Xu Bai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8147 - 8154
• a: 10.511 ± 0.002 Å
• b: 7.9696 ± 0.0016 Å
• c: 11.326 ± 0.002 Å
• α: 90°
• β: 106.79 ± 0.03°
• γ: 90°
• Cell volume: 908.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No