New Method for the Synthesis of N-tert-Alkoxyarylaminyl Radicals
Yozo Miura; Yoshikazu Muranaka; Yoshio Teki; Journal of Organic Chemistry 71 (2006) 4786–4794; doi:10.1021/jo0600959

data_4021757
_publ_section_title
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 New Method for the Synthesis of N-tert-Alkoxyarylaminyl Radicals
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4786
_journal_page_last               4794
_journal_paper_doi               10.1021/jo0600959
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C29 H31 Cl2 N2 O'
_chemical_formula_sum            'C29 H31 Cl2 N2 O'
_chemical_formula_weight         494.46
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_audit_update_record
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2006-01-18  Received for J. Org. Chem. manuscript jo00959
            Minor syntax errors corrected (JOC/pH)
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_cell_angle_alpha                90.00
_cell_angle_beta                 98.786(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.366(5)
_cell_length_b                   9.5302(9)
_cell_length_c                   11.6401(11)
_cell_measurement_reflns_used    6058
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      4.0112
_cell_volume                     5412.0(9)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20023
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.8841
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0750
_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^)+(0.0500P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                5605
_reflns_number_total             6086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0600959si20060118_054134.cif
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021757