Information card for entry 7119512

Structure parameters

• Formula: C18 H13 Cl O3
• Calculated formula: C18 H13 Cl O3
• SMILES: Clc1ccc(C2=C[C@@H]3[C@H](C(=O)O2)c2ccccc2OC3)cc1
• Title of publication: 6-exo-trig Michael addition-lactonizations for catalytic enantioselective chromenone synthesis.
• Authors of publication: Neyyappadath, Rifahath M.; Cordes, David B.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 2555 - 2558
• a: 12.181 ± 0.003 Å
• b: 4.9624 ± 0.0011 Å
• c: 48.446 ± 0.013 Å
• α: 90°
• β: 91.245 ± 0.009°
• γ: 90°
• Cell volume: 2927.7 ± 1.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No