Information card for entry 4030058

Structure parameters

• Formula: C23 H16 S
• Calculated formula: C23 H16 S
• SMILES: s1ccc(c1)c1c2ccccc2cc2CC=C(c12)c1ccccc1
• Title of publication: Gold-catalyzed cycloisomerization of 1,6-diyne esters to 1H-cyclopenta[b]naphthalenes, cis-cyclopenten-2-yl δ-diketones, and bicyclo[3.2.0]hepta-1,5-dienes.
• Authors of publication: Li, Dan; Rao, Weidong; Tay, Guan Liang; Ayers, Benjamin James; Chan, Philip Wai Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11301 - 11315
• a: 9.3084 ± 0.0004 Å
• b: 9.4005 ± 0.0004 Å
• c: 10.9628 ± 0.0005 Å
• α: 73.841 ± 0.003°
• β: 65.703 ± 0.003°
• γ: 68.117 ± 0.003°
• Cell volume: 802.42 ± 0.07 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No