Information card for entry 4032931

Structure parameters

• Formula: C29 H27 O3 S
• Calculated formula: C29 H27 O3 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)[C@H]1[C@@H](c2c3c(cccc3)c(O)cc2)c2c(C(C1)(C)C)cccc2.S(=O)(=O)(c1ccc(C)cc1)[C@@H]1[C@H](c2c3c(cccc3)c(O)cc2)c2c(C(C1)(C)C)cccc2
• Title of publication: H2SO4-Mediated Stereocontrolled Annulation of Oxygenated Naphthalenes and 4-Alkenols: One-Pot Synthesis of Tetanthrenes.
• Authors of publication: Chang, Meng-Yang; Hsiao, Yu-Ting
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11594 - 11602
• a: 12.4191 ± 0.0008 Å
• b: 13.6805 ± 0.001 Å
• c: 15.3386 ± 0.0011 Å
• α: 90°
• β: 103.4 ± 0.002°
• γ: 90°
• Cell volume: 2535.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No