Information card for entry 7150969

Structure parameters

• Formula: C25 H16 O2 S
• Calculated formula: C25 H16 O2 S
• SMILES: S1(=O)c2ccccc2C2(c3ccccc13)Oc1c3ccccc3ccc1C=C2
• 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: 19.3719 ± 0.0008 Å
• b: 11.51 ± 0.0005 Å
• c: 16.4409 ± 0.0006 Å
• α: 90°
• β: 99.926 ± 0.002°
• γ: 90°
• Cell volume: 3611 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No