Information card for entry 4036679

Structure parameters

• Common name: 8
• Formula: C20 H26 Cl N3 O
• Calculated formula: C20 H26 Cl N3 O
• SMILES: [Cl-].O.[NH+]1=C2NCCCN2CC[C@H]1C(c1ccccc1)c1ccccc1
• 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: 10.807 ± 0.002 Å
• b: 11.284 ± 0.002 Å
• c: 15.094 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1840.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No