Semiconductor photocatalysis type B: synthesis of unsaturated α-amino esters from imines and olefins photocatalyzed by silica-supported cadmium sulfide
Hopfner, Matthias; Weiß, Harald; Meissner, Dieter; Heinemann, Frank W.; Kisch, Horst; Photochemical & Photobiological Sciences 1 (2002) 696–703; doi:10.1039/b204569a

data_1516615
_publ_section_title
;
 Semiconductor photocatalysis type B: synthesis of unsaturated \a-amino
 esters from imines and olefins photocatalyzed by silica-supported cadmium
 sulfide
;
_journal_issue                   9
_journal_name_full               'Photochemical &amp; Photobiological Sciences'
_journal_page_first              696
_journal_page_last               703
_journal_paper_doi               10.1039/b204569a
_journal_volume                  1
_journal_year                    2002
_chemical_formula_sum            'C22 H25 N O2'
_chemical_formula_weight         335.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.560(4)
_cell_length_b                   6.584(2)
_cell_length_c                   20.801(5)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.70
_cell_measurement_theta_min      3.40
_cell_volume                     1880.6(9)
_computing_cell_refinement       'P3/PC (Siemens Analytical X-Ray Instr., 1989)'
_computing_data_collection       'P3/PC (Siemens Analytical X-Ray Instr., 1989)'
_computing_data_reduction
'XDISK (Siemens Analytical X-Ray Instr. , 1989)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m/V'
_diffrn_measurement_method       'profile data from \w-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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.1967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5235
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        8.66
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.706
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.706
_refine_ls_R_factor_all          0.2126
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                1176
_reflns_number_total             4114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204569a.txt
_cod_data_source_block           mh9903
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1516615