Information card for entry 1503899

Structure parameters

• Formula: C15 H23 Cl3 N4 O2
• Calculated formula: C15 H23 Cl3 N4 O2
• SMILES: O1[C@@H]2[C@@H](NC(=O)CCCCn3nnc(C1)c3)CCCC2.C(Cl)(Cl)Cl.O1[C@H]2[C@H](NC(=O)CCCCn3nnc(C1)c3)CCCC2.C(Cl)(Cl)Cl
• Title of publication: Accessing skeletal diversity using catalyst control: formation of n and n + 1 macrocyclic triazole rings.
• Authors of publication: Kelly, Ann Rowley; Wei, Jingqiang; Kesavan, Sarathy; Marié, Jean-Charles; Windmon, Nicole; Young, Damian W.; Marcaurelle, Lisa A.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2257 - 2260
• a: 13.8807 ± 0.0018 Å
• b: 14.3918 ± 0.0018 Å
• c: 9.6755 ± 0.0012 Å
• α: 90°
• β: 107.133 ± 0.002°
• γ: 90°
• Cell volume: 1847.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No