Information card for entry 2015268

Structure parameters

• Chemical name: anti-2-Hydroxy-2-methyl-1-tetralone oxime
• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• SMILES: OC1(CCc2c(C\1=N/O)cccc2)C
• Title of publication: <i>anti</i>-2-Hydroxy-2-methyl-1-tetralone oxime: X-ray and density functional theory study
• Authors of publication: Vratislav Langer; Dalma Gyepesová; Pavel Mach; Eva Scholtzová; Marta Sališová; Andrej Boháč; Boris Gášpár
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o199 - o202
• a: 7.3655 ± 0.0002 Å
• b: 9.6851 ± 0.0002 Å
• c: 14.472 ± 0.0001 Å
• α: 93.375 ± 0.001°
• β: 99.476 ± 0.001°
• γ: 102.288 ± 0.001°
• Cell volume: 990.22 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1064
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No