Information card for entry 4036680

Structure parameters

• Common name: 10
• Formula: C33 H38 Cl N3 O2
• Calculated formula: C33 H38 Cl N3 O2
• SMILES: C12=[N+](CC[C@@H](C(c3ccccc3)c3ccccc3)N1)CC[C@@H](C(c1ccccc1)c1ccccc1)N2.O.[Cl-].O
• 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: 7.1107 ± 0.0011 Å
• b: 16.739 ± 0.003 Å
• c: 23.312 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No