Density Functional Theory Study of Electroreductive Hydrocoupling of α,β-Unsaturated Carbonyl Compounds
Naoki Kise; Journal of Organic Chemistry 71 (2006) 9203–9207; doi:10.1021/jo061708k

data_4022127
_publ_section_title
;
 Density Functional Theory Study of Electroreductive Hydrocoupling
 of \a,\b-Unsaturated Carbonyl Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9203
_journal_page_last               9207
_journal_paper_doi               10.1021/jo061708k
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C18 H14 O4 '
_chemical_formula_sum            'C18 H14 O4'
_chemical_formula_weight         294.31
_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'
_audit_creation_date             2006-01-10
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 77.96(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.219(4)
_cell_length_b                   5.434(2)
_cell_length_c                   16.399(5)
_cell_measurement_reflns_used    8773
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1413.7(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9936
_diffrn_measured_fraction_theta_max 0.9950
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24436
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       64(9)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3216
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.9450\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                1577
_reflns_number_total             3565
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo061708ksi20060817_082632.cif
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H14 O4 '
_cod_database_code               4022127