Information card for entry 7103127

Structure parameters

• Formula: C14 H22 F3 N3 O2
• Calculated formula: C14 H22 F3 N3 O2
• SMILES: C1CCCCC21CCC1C[NH+]=C(N)N1C2.C(C(=O)[O-])(F)(F)F
• Title of publication: Direct synthesis of bicyclic guanidines through unprecedented palladium(ii) catalysed diamination with copper chloride as oxidant.
• Authors of publication: Hövelmann, Claas H; Streuff, Jan; Brelot, Lydia; Muñiz, Kilian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 20
• Pages of publication: 2334 - 2336
• a: 13.8901 ± 0.0009 Å
• b: 5.9564 ± 0.0002 Å
• c: 22.1517 ± 0.0011 Å
• α: 90°
• β: 120.178 ± 0.003°
• γ: 90°
• Cell volume: 1584.33 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.124
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No