Information card for entry 8101438

Structure parameters

• Common name: (5R)-menthoxy-3,7-dimethyl-isouric acid * isouric acid is: 5,7-dihydro-3H-purine-2,6,8-trione * menthoxy is: (2'S-isopropyl-5'R-methylcyclohex-(1'R)-yloxy)- * alternative is: (5R)-1-p-Menth-3-yloxy- (cf. Modrić & Poje, Acta Cryst. C46 (1990) 1336-1338.)
• Formula: C17 H26 N4 O4
• Calculated formula: C17 H26 N4 O4
• SMILES: N1C(=O)N(C)C2[C@@](O[C@H]3[C@@H](CC[C@H](C3)C)C(C)C)(C1=O)N(C)C(=O)N=2
• Title of publication: Crystal structure of 5R-(2'S-isopropyl-5'R-methylcyclohex-1'R-yloxy)- 3,7-dimethyl-5,7-dihydro-3H-purine-2,6,8-trione, C~17~H~26~N~4~O~4~
• Authors of publication: Poje, Nevenka; Poje, Mirko; Vicković, Ivan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 1
• Pages of publication: 109 - 110
• a: 8.142 ± 0.003 Å
• b: 6.611 ± 0.002 Å
• c: 16.987 ± 0.004 Å
• α: 90°
• β: 99.35 ± 0.04°
• γ: 90°
• Cell volume: 902.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0864
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No