Information card for entry 2231191

Structure parameters

• Chemical name: 6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2<i>H</i>-1-benzopyran-2-carbonitrile
• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: N#C[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C
• Title of publication: 6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2<i>H</i>-1-benzopyran-2-carbonitrile, from synchrotron data
• Authors of publication: Brzezinski, Krzysztof; Baj, Aneta; Wałejko, Piotr; Witkowski, Stanisław; Dauter, Zbigniew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1901
• a: 5.89 ± 0.005 Å
• b: 10.3 ± 0.01 Å
• c: 19.71 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1195.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.75 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes