Information card for entry 2015362

Structure parameters

• Chemical name: rac-3-hydroxy-N-[1-methyl-1-(N-methyl-N-phenylcarbamoyl)ethyl]- 2-phenylpropanamide
• Formula: C13 H17 N O4
• Calculated formula: C13 H17 N O4
• SMILES: O=C(O)C(NC(=O)C(CO)c1ccccc1)(C)C
• Title of publication: <i>cis</i>-(6<i>RS</i>,13<i>RS</i>)-3,3,10,10-Tetramethyl-6,13-diphenyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetraone and two of its precursors
• Authors of publication: Linden, Anthony; Iliev, Boyan; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o339 - o343
• a: 6.6567 ± 0.0002 Å
• b: 9.1317 ± 0.0003 Å
• c: 10.8486 ± 0.0003 Å
• α: 99.2298 ± 0.0016°
• β: 98.278 ± 0.002°
• γ: 99.5405 ± 0.0019°
• Cell volume: 631.98 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.078
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes