Metal Ion-Catalyzed Cycloaddition vs Hydride Transfer Reactions of NADH Analogues with p-Benzoquinones
Shunichi Fukuzumi; Yoshinori Fujii; Tomoyoshi Suenobu; Journal of the American Chemical Society 123 (2001) 10191–10199; doi:10.1021/ja016370k

data_4115730
_publ_section_title
;
 Metal Ion-Catalyzed Cycloaddition vs Hydride Transfer Reactions of NADH
 Analogues with p-Benzoquinones
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10191
_journal_page_last               10199
_journal_paper_doi               10.1021/ja016370k
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C25 H31 N2 O3.5'
_chemical_formula_weight         415.53
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.35(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.519(8)
_cell_length_b                   14.996(3)
_cell_length_c                   10.628(3)
_cell_measurement_reflns_used    2
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      9.9
_cell_measurement_theta_min      9.8
_cell_volume                     4517(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5610
_diffrn_standards_decay_%        16.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.860
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1181
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          5.9540
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00012|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                1181
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja016370k_s2.cif
_cod_data_source_block           fujii
_cod_original_formula_sum        'C25 H31 N2 O3.50 '
_cod_database_code               4115730