Information card for entry 2242023

Structure parameters

• Common name: 5-Methylsalicylaldehyde
• Chemical name: 2-Hydroxy-5-methylbenzaldehyde
• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• Title of publication: Planar <i>versus</i> non-planar: The important role of weak C—H···O hydrogen bonds in the crystal structure of 5-methylsalicylaldehyde
• Authors of publication: Baisch, Ulrich; Scicluna, Marie Christine; Näther, Christian; Vella-Zarb, Liana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 155 - 158
• a: 8.3676 ± 0.0017 Å
• b: 13.088 ± 0.003 Å
• c: 6.4867 ± 0.0013 Å
• α: 90°
• β: 106.3 ± 0.03°
• γ: 90°
• Cell volume: 681.8 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes