Information card for entry 7150970

Structure parameters

• Formula: C25 H16 O2 S
• Calculated formula: C25 H16 O2 S
• SMILES: C12(C=Cc3c(ccc4ccccc34)O2)c2c(cccc2)S(c2c1cccc2)=O
• 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: 11.1939 ± 0.0005 Å
• b: 14.0344 ± 0.0004 Å
• c: 11.7187 ± 0.0005 Å
• α: 90°
• β: 101.498 ± 0.002°
• γ: 90°
• Cell volume: 1804.06 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1094
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No