Information card for entry 2229136

Structure parameters

• Chemical name: <i>rac</i>-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxamide
• Formula: C14 H19 N O3
• Calculated formula: C14 H19 N O3
• SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)N
• Title of publication: <i>rac</i>-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxamide from synchrotron data
• Authors of publication: Brzezinski, Krzysztof; Dauter, Zbigniew; Baj, Aneta; Wałejko, Piotr; Witkowski, Stanisław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o503 - o504
• a: 9.11 ± 0.01 Å
• b: 17.92 ± 0.02 Å
• c: 15.95 ± 0.01 Å
• α: 90°
• β: 100.43 ± 0.01°
• γ: 90°
• Cell volume: 2561 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.5904 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes