Information card for entry 4504037

Structure parameters

• Chemical name: Methylamide of 7,7-dipropyl-5-hydroxymethyl-6-oxa-bicyclo[3.2.1] -1-carboxylic acid [1i]
• Formula: C16 H29 N O3
• Calculated formula: C16 H29 N O3
• SMILES: O1[C@]2(CCC[C@@](C2)(C(=O)NC)C1(CCC)CCC)CO.O1[C@@]2(CCC[C@](C2)(C(=O)NC)C1(CCC)CCC)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: 9.32 ± 0.02 Å
• b: 14.022 ± 0.016 Å
• c: 13.882 ± 0.019 Å
• α: 67.059 ± 0.014°
• β: 78.23 ± 0.05°
• γ: 80.88 ± 0.04°
• Cell volume: 1629 ± 5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No