Information card for entry 7110927

Structure parameters

• Formula: C19 H20 O3 S
• Calculated formula: C19 H20 O3 S
• SMILES: S1C(=O)C(C(=C(C)\c2c(oc(C)c2)C)/C1=O)=C(C1CC1)C1CC1
• Title of publication: Photochromic heteroaromatic thiofulgides and dimethoxybutanoic acid lactones
• Authors of publication: Badland, Matthew; Cleeves, Alison; Heller, Harry G.; Hughes, David S.; Hursthouse, Michael B.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 1567
• a: 10.773 ± 0.002 Å
• b: 7.861 ± 0.002 Å
• c: 19.492 ± 0.004 Å
• α: 90°
• β: 92.42 ± 0.03°
• γ: 90°
• Cell volume: 1649.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1179
• Weighted residual factors for significantly intense reflections: 0.109
• Goodness-of-fit parameter for all reflections: 0.836
• Goodness-of-fit parameter for significantly intense reflections: 0.964
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No