Solvent effect on keto–enol tautomerism in a new β-diketone: a comparison between experimental data and different theoretical approaches
Ferrari, Erika; Saladini, Monica; Pignedoli, Francesca; Spagnolo, Ferdinando; Benassi, Rois; New Journal of Chemistry 35 (2011) 2840–; doi:10.1039/c1nj20576e

data_7052807
_publ_section_title
;
 Solvent effect on keto--enol tautomerism in a new \b-diketone: a
 comparison between experimental data and different theoretical approaches
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2840
_journal_paper_doi               10.1039/c1nj20576e
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C7 H10 O4'
_chemical_formula_weight         158.15
_chemical_name_common            '3-acetyl-4-oxopentanoic acid'
_chemical_name_systematic        '3-acetyl-4-oxopentanoic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-09-12T17:13:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.940(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5153(3)
_cell_length_b                   12.4260(4)
_cell_length_c                   8.7794(3)
_cell_measurement_temperature    293(2)
_cell_volume                     819.75(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13187
_diffrn_reflns_theta_full        28.87
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             336
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.1821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                1514
_reflns_number_total             2125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20576e.txt
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      P121/n1
_cod_database_code               7052807