Information card for entry 2240018

Structure parameters

• Chemical name: 7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium monohydrate
• Formula: C26 H39 N O8
• Calculated formula: C26 H39 N O8
• SMILES: O=C([O-])CCCCCC(c1ccccc1)C1=C(C(=O)C(=C(C1=O)C)C)C.OCC([NH3+])(CO)CO.O
• Title of publication: Crystal structure of 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium monohydrate: a new solid form of seratrodast
• Authors of publication: Lou, Benyong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 228 - 230
• a: 23.506 ± 0.009 Å
• b: 9.665 ± 0.004 Å
• c: 11.344 ± 0.005 Å
• α: 90°
• β: 94.223 ± 0.007°
• γ: 90°
• Cell volume: 2570.2 ± 1.8 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: 0.1284
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes