Information card for entry 2017369

Structure parameters

• Common name: lagoden
• Chemical name: sodium 3β,16,18-trihydroxy-8,13-<i>epi</i>-9,13-epoxylabdan-15-oate dimethylformamide hemisolvate dihydrate
• Formula: C21.5 H40.5 N0.5 Na O8.5
• Calculated formula: C21.5 H40.5 N0.5 Na O8.5
• SMILES: [Na+].OC[C@@]1([C@@H](O)CC[C@]2(C)[C@@]3(CC[C@@](CO)(CC(=O)[O-])O3)[C@H](C)CC[C@@H]12)C.O.O=CN(C)C.O
• Title of publication: Lagoden dimethylformamide hemisolvate dihydrate: absolute configuration, dipolar interactions and~hydrogen-bonding interactions
• Authors of publication: Wicher, Barbara; Gdaniec, Maria; Dalimov, Davran N.; Zainutdinov, Umardjon N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: m367 - m370
• a: 10.7614 ± 0.0002 Å
• b: 31.0703 ± 0.0005 Å
• c: 14.7131 ± 0.0003 Å
• α: 90°
• β: 110.948 ± 0.002°
• γ: 90°
• Cell volume: 4594.32 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes