Information card for entry 7150968

Structure parameters

• Formula: C25 H16 O3 S
• Calculated formula: C25 H16 O3 S
• SMILES: c12ccccc1C(c1ccccc1S2(=O)=O)c1cc2c(ccc3ccccc23)o1
• Title of publication: Ring contraction during the 6π-electrocyclisation of naphthopyran valence tautomers
• Authors of publication: Gabbutt, Christopher D.; Heron, B. Mark; Kolla, Suresh B.; Kilner, Colin; Coles, Simon J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3096 - 3104
• a: 7.9717 ± 0.0001 Å
• b: 20.6854 ± 0.0003 Å
• c: 11.1804 ± 0.0002 Å
• α: 90°
• β: 101.143 ± 0.0007°
• γ: 90°
• Cell volume: 1808.87 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No