Information card for entry 2210951

Structure parameters

• Chemical name: 2-(prop-2-ynyloxy)benzaldehyde
• Formula: C10 H8 O2
• Calculated formula: C10 H8 O2
• SMILES: O=Cc1ccccc1OCC#C
• Title of publication: 2-(Prop-2-ynyloxy)benzaldehyde
• Authors of publication: Xin-Hong Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5102 - o5103
• a: 4.4758 ± 0.0016 Å
• b: 10.043 ± 0.004 Å
• c: 10.057 ± 0.004 Å
• α: 66.98 ± 0.004°
• β: 80.218 ± 0.005°
• γ: 87.632 ± 0.005°
• Cell volume: 409.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes