Information card for entry 2201813

Structure parameters

• Chemical name: rac-(1s,3s,5R,6r,7S,8R,9S)-8,9-bis(dimethylamino)- 2,4,10-trioxatricyclo[3.3.1.1^3,7^]decan-6-ol
• Formula: C11 H20 N2 O4
• Calculated formula: C11 H20 N2 O4
• SMILES: [C@H]12C([C@@H]3[C@@H](C([C@@H]1N(C)C)OC(O2)O3)N(C)C)O
• Title of publication: <i>N,N,N</i>',<i>N</i>'-Tetramethylstreptamine 2,4,6-orthoformate
• 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: o564 - o565
• a: 6.9344 ± 0.0008 Å
• b: 7.5439 ± 0.001 Å
• c: 12.165 ± 0.0016 Å
• α: 100.386 ± 0.01°
• β: 104.367 ± 0.008°
• γ: 105.528 ± 0.006°
• Cell volume: 572.85 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1011
• 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: Yes