Information card for entry 1504634

Structure parameters

• Formula: C29 H21 Cl O S
• Calculated formula: C29 H21 Cl O S
• SMILES: Cl[C@@]12[C@@]3(O[C@](c4c3cccc4)(c3ccccc3)[C@@H]1[C@H]2Sc1ccccc1)c1ccccc1.Cl[C@]12[C@]3(O[C@@](c4c3cccc4)(c3ccccc3)[C@H]1[C@@H]2Sc1ccccc1)c1ccccc1
• Title of publication: The general synthesis and trapping of 3-substituted 1-chlorocyclopropenes.
• Authors of publication: Lee, Gon-Ann; Chen, Ko Chou
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1843 - 1845
• a: 7.8384 ± 0.0001 Å
• b: 21.6104 ± 0.0004 Å
• c: 13.894 ± 0.0003 Å
• α: 90°
• β: 105.064 ± 0.001°
• γ: 90°
• Cell volume: 2272.64 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No