First Highly Stereoselective Synthesis of anti-alpha-Trifluoromethyl-beta-amino Acid Derivatives
Takashi Ishihara; Tsutomu Konno; Taichi Shimada; Masamitsu Yoshioka; Chemical Communications  (2006) –; doi:10.1039/b603882d

data_7101356
_publ_section_title
;
First Highly Stereoselective Synthesis of
anti-alpha-Trifluoromethyl-beta-amino Acid Derivatives
;
_journal_issue                   34
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b603882d
_journal_year                    2006
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C28 H30 F3 N2 O5 '
_chemical_formula_sum            'C28 H30 F3 N2 O5'
_chemical_formula_weight         531.55
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             2006-07-14
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.929(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   29.527(5)
_cell_length_b                   6.3638(12)
_cell_length_c                   14.506(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198.1
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      25.0
_cell_volume                     2722.1(8)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4348
_diffrn_reflns_theta_full        66.78
_diffrn_reflns_theta_max         66.78
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1116.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 712 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.09(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3365
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0714P)^2^+1.3695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3044
_reflns_number_total             3366
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b603882d.txt
_cod_original_formula_sum        'C28 H30 F3 N2 O5 '
_cod_database_code               7101356