Information card for entry 2016470

Structure parameters

• Chemical name: 5-Hydroxymethyl-7,7,N-trimethyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
• Formula: C12 H21 N O3
• Calculated formula: C12 H21 N O3
• SMILES: O1[C@@]2(CCC[C@](C2)(C(=O)NC)C1(C)C)CO
• Title of publication: A case of concomitant polymorphism and spontaneous resolution: the tetragonal phase of 5-hydroxymethyl-7,7,<i>N</i>-trimethyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
• Authors of publication: Foces-Foces, C.; López-Rodríguez, M.; Pérez, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o95 - o97
• a: 8.2616 ± 0.0018 Å
• b: 8.2616 ± 0.0018 Å
• c: 17.517 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1195.6 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes