Information card for entry 2018251

Structure parameters

• Common name: cinnamaldehyde
• Chemical name: (2<i>E</i>)-3-phenylprop-2-enal
• Formula: C9 H8 O
• Calculated formula: C9 H8 O
• SMILES: O=C/C=C/c1ccccc1
• Title of publication: Weak C—H···O hydrogen bonds in anisaldehyde, salicylaldehyde and cinnamaldehyde
• Authors of publication: Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Thakur, Tejender S.; Desiraju, Gautam R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o387 - o390
• a: 5.9626 ± 0.0002 Å
• b: 12.9977 ± 0.0003 Å
• c: 9.2522 ± 0.0002 Å
• α: 90°
• β: 94.282 ± 0.002°
• γ: 90°
• Cell volume: 715.04 ± 0.03 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0542
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes