Information card for entry 1554328

Structure parameters

• Formula: C16 H15 Cl O
• Calculated formula: C16 H15 Cl O
• SMILES: ClC(=C\c1ccc(c2ccccc2)cc1)/CCO
• Title of publication: A facile method for the synthesis of trifluoromethylthio-/chloro-homoallylic alcohols from methylenecyclopropanes
• Authors of publication: Chen, Mintao; Wei, Yin; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2030
• a: 57.5837 ± 0.0019 Å
• b: 5.8021 ± 0.0002 Å
• c: 8.0527 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.46 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No