Hyuma Masu; Masaki Sakai; Keiki Kishikawa; Makoto Yamamoto; Kentaro Yamaguchi; Shigeo Kohmoto; Journal of Organic Chemistry 70 (2005) 1423–1431; doi:10.1021/jo048233m

data_4020068
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1423
_journal_page_last               1431
_journal_paper_doi               10.1021/jo048233m
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C49 H36 Cl3 N2 O4'
_chemical_formula_weight         823.15
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.516(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.836(3)
_cell_length_b                   14.828(3)
_cell_length_c                   14.441(3)
_cell_measurement_reflns_used    1193
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.6835
_cell_measurement_theta_min      2.8605
_cell_volume                     3978.1(12)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker Smart1000 CCD'
_diffrn_measurement_method       ?
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11683
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.9460
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+9.0393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2480
_reflns_number_gt                2319
_reflns_number_total             4524
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020068