Information card for entry 4107840

Structure parameters

• Chemical name: (E)-2-[1-(2,5-dimethyl-3-furyl)ethylidene]-3-isopropylidenesuccinic anhydride
• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: C1(/C(C(=O)OC1=O)=C(C)C)=C(/c1cc(C)oc1C)C
• Title of publication: X-ray Diffraction Analysis of Photochromic Reaction of Fulgides: Crystalline State Reaction Induced by Two-Photon Excitation
• Authors of publication: Jun Harada; Ryo Nakajima; Keiichiro Ogawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7085 - 7091
• a: 12.5388 ± 0.0009 Å
• b: 7.6194 ± 0.0006 Å
• c: 14.5373 ± 0.0011 Å
• α: 90°
• β: 109.245 ± 0.001°
• γ: 90°
• Cell volume: 1311.25 ± 0.17 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0458
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No