Acid promoted CIDT for the deracemization of dihydrocinnamic aldehydes with Betti's base
Rosini, Goffredo; Paolucci, Claudio; Boschi, Francesca; Marotta, Emanuela; Righi, Paolo; Tozzi, Francesco; Green Chemistry 12 (2010) 1747–; doi:10.1039/c0gc00013b

data_7212907
_publ_section_title
;
 Acid promoted CIDT for the deracemization of dihydrocinnamic aldehydes
 with Betti's base
;
_journal_issue                   10
_journal_name_full               'Green Chemistry'
_journal_page_first              1747
_journal_paper_doi               10.1039/c0gc00013b
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C20 H26 O4 S'
_chemical_formula_weight         362.47
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             09/06/2009
_audit_creation_method           SHELXL-97
_audit_update_record             12/06/2009
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3439(8)
_cell_length_b                   13.2412(11)
_cell_length_c                   15.8279(13)
_cell_measurement_reflns_used    663
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.00
_cell_volume                     1958.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22553
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.9464
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.1234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                4281
_reflns_number_total             4753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0gc00013b.txt
_cod_data_source_block           mdx
_cod_original_sg_symbol_H-M      'p 21 21 21'
_cod_database_code               7212907