Information card for entry 2022260

Structure parameters

• Chemical name: 2-[(Methoxymethyl)sulfanyl]pyrimidine-4,6-diamine
• Formula: C6 H10 N4 O S
• Calculated formula: C6 H10 N4 O S
• SMILES: n1c(nc(N)cc1N)SCOC
• Title of publication: When solvent becomes reactant: a study of 6-aminothiocytosine derivatives
• Authors of publication: Grześkiewicz, Anita M.; Ostrowska, Agata; Borzylo, Dmytro; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 992 - 999
• a: 8.6783 ± 0.0004 Å
• b: 9.1691 ± 0.0006 Å
• c: 11.4391 ± 0.0006 Å
• α: 90°
• β: 97.846 ± 0.004°
• γ: 90°
• Cell volume: 901.71 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes