Hidehiro Sakurai; Mendra T. S. Ritonga; Harumi Shibatani; Toshikazu Hirao; Journal of Organic Chemistry 70 (2005) 2754–2762; doi:10.1021/jo048324j

data_4020100
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2754
_journal_page_last               2762
_journal_paper_doi               10.1021/jo048324j
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C30 H26 N6 O S '
_chemical_formula_sum            'C30 H26 N6 O S'
_chemical_formula_weight         518.64
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.3129(3)
_cell_length_b                   31.6796(5)
_cell_length_c                   7.7621(1)
_cell_measurement_reflns_used    40366
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     5240.8(1)
_diffrn_detector_area_resol_mean 8.00
_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  0.039
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20783
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         ?
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     359
_refine_ls_number_reflns         2344
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          -0.9510
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                2344
_reflns_number_total             5885
_reflns_threshold_expression     >2.0sigma(I)
_cod_original_formula_sum        'C30 H26 N6 O S '
_cod_database_code               4020100