Consideration of molecular arrangements in regio- and enantioselective reduction of an NAD model compound controlled by carbonyl oxygen orientation.
Mikata, Yuji; Aida, Shiho; Inaba, Yoko; Yano, Shigenobu; Organic & biomolecular chemistry 5 (2007) 3834–3841; doi:10.1039/b710780c

data_7151173
_publ_section_title
;
 Consideration of molecular arrangements in regio- and enantioselective
 reduction of an NAD model compound controlled by carbonyl oxygen
 orientation.
;
_journal_issue                   23
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3834
_journal_page_last               3841
_journal_paper_doi               10.1039/b710780c
_journal_volume                  5
_journal_year                    2007
_chemical_formula_moiety         'C21 H24 N2 O '
_chemical_formula_sum            'C21 H24 N2 O'
_chemical_formula_weight         320.43
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.482(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3636(10)
_cell_length_b                   5.2242(4)
_cell_length_c                   13.3704(11)
_cell_measurement_reflns_used    2088
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.5
_cell_volume                     856.24(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7387
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             344.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4273
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0097P)^2^+0.6645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                3768
_reflns_number_total             4273
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b710780c.txt
_cod_data_source_block           '__1,2-Me2MQPH-2'
_cod_original_formula_sum        'C21 H24 N2 O '
_cod_database_code               7151173