Unsymmetrical Photodimerization of a 9-Aminomethylanthracene in the Crystalline Salt
Masahiro Horiguchi; Yoshikatsu Ito; Journal of Organic Chemistry 71 (2006) 3608–3611; doi:10.1021/jo060315i

data_4021677
_publ_section_title
;
 Unsymmetrical Photodimerization of a 9-Aminomethylanthracene
 in the Crystalline Salt
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3608
_journal_page_last               3611
_journal_paper_doi               10.1021/jo060315i
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         '2(C17 H18 N), C4 O4, C H4 O'
_chemical_formula_sum            'C39 H40 N2 O5'
_chemical_formula_weight         616.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.6889(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9945(8)
_cell_length_b                   15.532(1)
_cell_length_c                   19.610(1)
_cell_measurement_reflns_used    16732
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.7
_cell_volume                     3253.5(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9726
_diffrn_measured_fraction_theta_max 0.9726
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25843
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312.00
_exptl_crystal_size_max          2.000
_exptl_crystal_size_mid          2.000
_exptl_crystal_size_min          0.700
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.769
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5440
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                5440
_reflns_number_total             7182
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            jo060315isi20060215_061147_6.cif
_cod_original_sg_symbol_H-M      'P 21/a       '
_cod_original_formula_sum        'C39 H40 N2 O5 '
_cod_database_code               4021677