Information card for entry 2013014

Structure parameters

• Chemical name: 4,4-Dimethoxy-7,11-diphenyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione monohydrate
• Formula: C23 H26 N2 O6
• Calculated formula: C23 H26 N2 O6
• SMILES: C12([C@H](CC(C[C@H]1c1ccccc1)(OC)OC)c1ccccc1)C(=O)NC(=O)NC2=O.O
• Title of publication: 9,9-Dimethoxy-7,11-diphenyl-2,4-diazaspiro[5.5]undecane-1,3,5-trione monohydrate
• Authors of publication: Malathy Sony, S. M.; Kuppayee, M.; Ponnuswamy, M. N.; Bhasker Reddy, D.; Padmavathi, V.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o678 - o680
• a: 14.559 ± 0.002 Å
• b: 10.755 ± 0.002 Å
• c: 15.346 ± 0.004 Å
• α: 90°
• β: 114.1 ± 0.01°
• γ: 90°
• Cell volume: 2193.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.284
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.742
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes