Information card for entry 1504613

Structure parameters

• Formula: C8 H16 Cl2 N4 O2
• Calculated formula: C8 H16 Cl2 N4 O2
• SMILES: [Cl-].O1Cc2c[nH]n[n+]2[C@H]2C[NH2+]C[C@H]12.OC.[Cl-]
• Title of publication: Intramolecular azide-alkyne cycloaddition for the fast assembly of structurally diverse, tricyclic 1,2,3-triazoles.
• Authors of publication: Oliva, Ana I.; Christmann, Ute; Font, Daniel; Cuevas, Félix; Ballester, Pablo; Buschmann, Helmut; Torrens, Antoni; Yenes, Susana; Pericàs, Miquel A
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 1617 - 1619
• a: 6.779 ± 0.0003 Å
• b: 6.6026 ± 0.0003 Å
• c: 13.2443 ± 0.0006 Å
• α: 90°
• β: 91.483 ± 0.002°
• γ: 90°
• Cell volume: 592.6 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No