Information card for entry 2201814

Structure parameters

• Formula: C11 H21 Cl N2 O4
• Calculated formula: C11 H21 Cl N2 O4
• SMILES: [C@H]12[C@@H]([C@@H]3[C@@H]([C@H]([C@@H]1[NH+](C)C)O[C@H](O2)O3)N(C)C)O.[Cl-].[C@@H]12[C@H]([C@H]3[C@H]([C@@H]([C@H]1[NH+](C)C)O[C@@H](O2)O3)N(C)C)O.[Cl-]
• Title of publication: <i>N,N,N</i>',<i>N</i>'-Tetramethylstreptamine 2,4,6-orthoformate hydrochloride
• Authors of publication: Beckmann, Claus; Jones, Peter G.; Kirby, Anthony J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o566 - o568
• a: 9.804 ± 0.002 Å
• b: 9.73 ± 0.002 Å
• c: 13.896 ± 0.003 Å
• α: 90°
• β: 100.82 ± 0.02°
• γ: 90°
• Cell volume: 1302 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes