Information card for entry 2015581

Structure parameters

• Chemical name: 5-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3-methyl-2-(methylsulfanyl)- 6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4(3H)-one monohydrate
• Formula: C22 H25 N3 O4 S
• Calculated formula: C22 H25 N3 O4 S
• SMILES: n1c(SC)n(C)c(=O)c2c(C3=C(CC(CC3=O)(C)C)O)c(c3ccccc3)[nH]c12.O
• Title of publication: 5-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3-methyl-2-(methylsulfanyl)-6-phenyl-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one monohydrate: complex sheets generated by multiple hydrogen bonds
• Authors of publication: Cruz, Silvia; Quiroga, Jairo; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o554 - o556
• a: 9.1188 ± 0.00012 Å
• b: 11.3095 ± 0.0002 Å
• c: 11.6526 ± 0.0002 Å
• α: 97.5471 ± 0.001°
• β: 110.587 ± 0.001°
• γ: 104.468 ± 0.0011°
• Cell volume: 1056.98 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes