Reactions of Anodically Generated Methoxystilbene Cation Radicals: The Influence of Ortho-Substituted Vinyl and Formyl Groups.
Chong, Kam-Weng; Thomas, Noel F.; Low, Yun-Yee; Kam, Toh-Seok; The Journal of organic chemistry 84 (2019) 7279–7290; doi:10.1021/acs.joc.9b00939

data_4034637
_publ_section_title
;
 Reactions of Anodically Generated Methoxystilbene Cation Radicals: The
 Influence of Ortho-Substituted Vinyl and Formyl Groups.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7279
_journal_page_last               7290
_journal_paper_doi               10.1021/acs.joc.9b00939
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C34 H28 N0 O5'
_chemical_formula_sum            'C34 H28 N0 O5'
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_chemical_melting_point          196.0(10)
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_cell_angle_alpha                90
_cell_angle_beta                 92.092(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3284(6)
_cell_length_b                   16.2797(8)
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_cell_measurement_temperature    100.2(9)
_cell_measurement_theta_max      29.7940
_cell_measurement_theta_min      3.7280
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_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'enCIFer (Allen, et. al., J. Applied Cryst., 37, 335-338, 2004)'
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_diffrn_ambient_temperature      100.2(9)
_diffrn_detector_area_resol_mean 5.2020
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.358
_diffrn_reflns_theta_min         2.845
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.2598
_refine_ls_R_factor_gt           0.2366
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1285P)^2^+216.8326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5669
_refine_ls_wR_factor_ref         0.5761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9995
_reflns_number_total             13524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00939_si_004.cif
_cod_data_source_block           exp_5215
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '195-197' was changed to
'196.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4034637
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56861
_shelx_hkl_checksum              46889