NAD(P)±NAD(P)H Models. 88. Stereoselection without Steric Effect but Controlled by Electronic Effect of a Carbonyl Group: Syn/Anti Reactivity Ratio, Kinetic Isotope Effect, and an Electron-Transfer Complex as a Reaction Intermediate
Atsuyoshi Ohno; Yoshiteru Ishikawa; Norimasa Yamazaki; Mutsuo Okamura; Yasushi Kawai; Journal of the American Chemical Society 120 (1998) 1186–1192; doi:10.1021/ja972804t

data_4116685
_publ_section_title
;
 NAD(P)+-NAD(P)H Models. 88. Stereoselection without Steric Effect but
 Controlled by Electronic Effect of a Carbonyl Group: Syn/Anti Reactivity
 Ratio, Kinetic Isotope Effect, and an Electron-Transfer Complex as a
 Reaction Intermediate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1186
_journal_page_last               1192
_journal_paper_doi               10.1021/ja972804t
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         'C15 H14 N2 O '
_chemical_formula_sum            'C15 H14 N2 O'
_chemical_formula_weight         238.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.32(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.397(1)
_cell_length_b                   12.957(1)
_cell_length_c                   11.823(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      38.6
_cell_volume                     1246.4(3)
_computing_cell_refinement
;
Rigaku/AFC Diffractometer Control (MSC, 1988)
;
_computing_data_collection
;
Rigaku/AFC Diffractometer Control (MSC, 1988)
;
_computing_data_reduction        'teXsan (MSC, 1993)'
_computing_structure_refinement  'teXsan (MSC, 1993)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.10142
_diffrn_orient_matrix_UB_12      -0.01455
_diffrn_orient_matrix_UB_13      0.02723
_diffrn_orient_matrix_UB_21      0.06271
_diffrn_orient_matrix_UB_22      -0.05045
_diffrn_orient_matrix_UB_23      0.05829
_diffrn_orient_matrix_UB_31      0.02984
_diffrn_orient_matrix_UB_32      0.05657
_diffrn_orient_matrix_UB_33      0.05899
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2108
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.06
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        3.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method
;
Zachariasen(1967) type 2 gaussian isotropic
;
_refine_ls_goodness_of_fit_all   1.641
_refine_ls_goodness_of_fit_obs   1.631
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0832
_refine_ls_wR_factor_obs         0.0779
_reflns_number_observed          1645
_reflns_number_total             1962
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja972804t_1.cif
_cod_data_source_block           11Me-MPA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00160|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1246.3(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C15 H14 N2 O '
_cod_database_code               4116685