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_7101357
_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 H25 F3 N2 O5 '
_chemical_formula_sum            'C28 H25 F3 N2 O5'
_chemical_formula_weight         526.51
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_creation_date             2006-07-14
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.039(2)
_cell_length_b                   24.551(5)
_cell_length_c                   18.700(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    198.1
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      26.5
_cell_volume                     5068(2)
_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  0.022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4787
_diffrn_reflns_theta_full        66.76
_diffrn_reflns_theta_max         66.76
_diffrn_standards_decay_%        1.91
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 649 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.02(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3159
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0691P)^2^+1.6796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2986
_reflns_number_total             3159
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b603882d.txt
_cod_original_formula_sum        'C28 H25 F3 N2 O5 '
_cod_database_code               7101357