Information card for entry 1556171

Structure parameters

• Formula: C27 H24 O3 S
• Calculated formula: C27 H24 O3 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)C1=C[C@]2(c3ccccc3)[C@@H]3C[C@H]1c1c([C@H]23)c(OC)ccc1.S(=O)(=O)(c1ccc(C)cc1)C1=C[C@@]2(c3ccccc3)[C@H]3C[C@@H]1c1c([C@@H]23)c(OC)ccc1
• Title of publication: One-pot synthesis of substituted tetrahydrocyclobuta[a]naphthalenes by domino aldol condensation/olefin migration/electrocyclization.
• Authors of publication: Chang, Meng-Yang; Wu, Ming-Hao; Chen, Yeh-Long
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2822 - 2825
• a: 8.856 ± 0.0005 Å
• b: 11.3252 ± 0.0006 Å
• c: 12.3448 ± 0.0007 Å
• α: 109.775 ± 0.001°
• β: 92.023 ± 0.001°
• γ: 112.173 ± 0.001°
• Cell volume: 1059.92 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No