Information card for entry 4504036

Structure parameters

• Chemical name: Bencylamide of 7,7-diethyl-5-hydroxymethyl-6-oxa-bicyclo[3.2.1] -1-carboxylic acid [1h]
• Formula: C20 H29 N O3
• Calculated formula: C20 H29 N O3
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)NCc2ccccc2)C1(CC)CC)CO.O1[C@]2(CCC[C@@](C2)(C(=O)NCc2ccccc2)C1(CC)CC)CO
• Title of publication: Role of the Molecular Conformation in the Two- and Three-Dimensional Supramolecular Structure of 10 Hydroxyl-N-alkylamides
• Authors of publication: Foces-Foces, Concepción; López-Rodríguez, Matías; Pérez, Cirilo; Martín, Julio D.; Pérez-Hernández, Natalia
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 905
• a: 24.332 ± 0.006 Å
• b: 24.332 ± 0.006 Å
• c: 12.343 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7308 ± 5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2384
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No