Information card for entry 1508337

Structure parameters

• Common name: 12090a
• Formula: C24 H34 Br Cl N4 O7
• Calculated formula: C24 H34 Br Cl N4 O7
• SMILES: Brc1ccc(C(=O)Nc2nc([n+]([C@@H]3O[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)CO)cc2)NCCO)cc1.OCCC.[Cl-]
• Title of publication: Efficient preparation of 2,4-diaminopyrimidine nucleosides: total synthesis of lysidine and agmatidine.
• Authors of publication: Kopina, Brett J.; Lauhon, Charles T.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4118 - 4121
• a: 5.6722 ± 0.0006 Å
• b: 8.1511 ± 0.0009 Å
• c: 14.9077 ± 0.0017 Å
• α: 102.962 ± 0.001°
• β: 94.38 ± 0.001°
• γ: 93.876 ± 0.001°
• Cell volume: 667.18 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No