Assigning Regioisomeric or Diastereoisomeric Relations of Problematic Trisubstituted Double-Bonds through Heteronuclear 2D Selective J-Resolved NMR Spectroscopy
Hoffmann, Marie; Miaskiewicz, Solène; Weibel, Jean-Marc; Pale, Patrick; Blanc, Aurelien; RSC Adv.  (2015) –; doi:10.1039/C5RA03228H

data_7220161
_publ_section_title
;
 Assigning Regioisomeric or Diastereoisomeric Relations of Problematic
 Trisubstituted Double-Bonds through Heteronuclear 2D Selective J-Resolved
 NMR Spectroscopy
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA03228H
_journal_year                    2015
_chemical_formula_moiety         'C17 H20 O3'
_chemical_formula_sum            'C17 H20 O3'
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_chemical_melting_point          308
_chemical_name_systematic
'(E)-4-Methyl-3-oxo-1-phenylpenta-1,4-dien-2-yl pivalate '
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2015-02-05 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.373
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.078
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1594
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.2861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2046
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelxl_version_number           2013-4
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