Information card for entry 4036681

Structure parameters

• Common name: 38
• Formula: C13 H27 Cl3 N3
• Calculated formula: C13 H27 Cl3 N3
• SMILES: ClC[C@@H](NC(N[C@H](CCl)C(C)(C)C)=[NH2+])C(C)(C)C.[Cl-]
• Title of publication: Synthesis of Chiral Bicyclic Guanidinium Salts using Di(imidazole-1-yl)methanimine.
• Authors of publication: Turočkin, Aleksej; Honeker, Roman; Raven, William; Selig, Philipp
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 11
• Pages of publication: 4516 - 4529
• a: 15.5961 ± 0.0009 Å
• b: 15.5961 ± 0.0009 Å
• c: 14.7319 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3583.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No