Information card for entry 2218505

Structure parameters

• Chemical name: (-)-<i>N</i>,<i>N</i>'-Bis[(1<i>S</i>,2<i>R</i>,5<i>S</i>)-6,6-dimethyl- bicyclo[3.1.1]heptan-2-ylmethyl]pyridine-2,6-dicarboxamide monohydrate
• Formula: C27 H41 N3 O3
• Calculated formula: C27 H41 N3 O3
• SMILES: n1c(C(=O)NC[C@H]2[C@H]3C([C@@H](CC2)C3)(C)C)cccc1C(=O)NC[C@H]1[C@H]2C([C@@H](CC1)C2)(C)C.O
• Title of publication: ({-})-<i>N</i>,<i>N</i>'-Bis[(1<i>S</i>,2<i>R</i>,5<i>S</i>)-6,6-dimethyl-bicyclo[3.1.1]heptan-2-ylmethyl]pyridine-2,6-dicarboxamide monohydrate
• Authors of publication: Bernès, Sylvain; Pérez-Flores, Francisco Javier; Gutiérrez, René
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1078 - o1079
• a: 6.8476 ± 0.0011 Å
• b: 12.1101 ± 0.0014 Å
• c: 16.012 ± 0.002 Å
• α: 90°
• β: 91.173 ± 0.015°
• γ: 90°
• Cell volume: 1327.5 ± 0.3 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Cell measurement pressure: 101 ± 2 kPa
• 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 all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes