Information card for entry 7116876

Structure parameters

• Chemical name: h003-w6
• Formula: C19 H18 Cl O2
• Calculated formula: C19 H17.5 Cl O2
• SMILES: Clc1ccc([C@@H]2[C@H]3C(=C)[C@@H]4[C@H](C[C@@]5(OCCO5)CC4)[C@@H]23)cc1
• Title of publication: An entry to vinylcyclopropane through palladium-catalyzed intramolecular cyclopropanation of alkenes with unstabilized allylic tosylhydrazones
• Authors of publication: Yang Yang; Jinpeng Li; Biao Du; Changchun Yuan; Bo Liu; Song Qin
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6179
• a: 11.6351 ± 0.0006 Å
• b: 11.6351 ± 0.0006 Å
• c: 48.952 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6626.9 ± 0.6 ų
• Cell temperature: 292.23 ± 0.1 K
• Ambient diffraction temperature: 292.23 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2674
• Weighted residual factors for all reflections included in the refinement: 0.2926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No