Information card for entry 2103874

Structure parameters

• Chemical name: 2-Amino-6-benzyloxy-4-piperidino-5-nitrosopyrimidine monohydrate
• Formula: C16 H21 N5 O3
• Calculated formula: C16 H21 N5 O3
• SMILES: n1c(N)nc(N2CCCCC2)c(N=O)c1OCc1ccccc1.O
• Title of publication: Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines
• Authors of publication: Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: 263 - 276
• a: 7.2557 ± 0.0004 Å
• b: 11.4692 ± 0.0007 Å
• c: 20.4417 ± 0.0015 Å
• α: 90°
• β: 106.113 ± 0.003°
• γ: 90°
• Cell volume: 1634.27 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1344
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes