Information card for entry 2014072

Structure parameters

• Chemical name: 8-Hydroxymethyl-4',4'-dimethyl-2-methylsulfanyl-3,4,5,6,7,8- hexahydropyrido[2,3-d]pyrimidine-6-spiro-1'-cyclohexane-2',4,6'-trione
• Formula: C16 H21 N3 O4 S
• Calculated formula: C16 H21 N3 O4 S
• Title of publication: Three hexahydropyridopyrimidine-spiro-cyclohexanetriones: supramolecular structures generated by O—H···O, N—H···O, C—H···O and C—H···π hydrogen bonds, and π‒π stacking interactions
• Authors of publication: Low, John N.; Ferguson, George; Cobo, Justo; Nogueras, Manuel; Cruz, Silvia; Quiroga, Jairo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o438 - o443
• a: 6.6682 ± 0.0002 Å
• b: 11.0319 ± 0.0003 Å
• c: 12.3449 ± 0.0004 Å
• α: 109.268 ± 0.0018°
• β: 99.8329 ± 0.0018°
• γ: 101.227 ± 0.002°
• Cell volume: 813.32 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0883
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes