Information card for entry 4519368

Structure parameters

• Formula: C12 H10 O2
• Calculated formula: C11 H10 O2
• SMILES: C1(=O)OCCC\1=C/c1ccccc1
• Title of publication: Scale-Dependent Photosalience and Topotactic Reaction of Microcrystalline Benzylidenebutyrolactone Determined by Electron Microscopy and Electron Diffraction
• Authors of publication: Hipwell, Vince M.; Zee, Chih-Te; Rodriguez, Jose; Garcia-Garibay, Miguel A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2022
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 1533 - 1537
• a: 10.83 ± 0.002 Å
• b: 5.86 ± 0.0012 Å
• c: 13.42 ± 0.003 Å
• α: 90°
• β: 108.32 ± 0.02°
• γ: 90°
• Cell volume: 808.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2688
• Residual factor for significantly intense reflections: 0.2226
• Weighted residual factors for significantly intense reflections: 0.5329
• Weighted residual factors for all reflections included in the refinement: 0.5647
• Goodness-of-fit parameter for all reflections included in the refinement: 2.211
• Diffraction radiation wavelength: 0.97918 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No