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_4020071
_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_moiety         'C54 H46 N2 O4 '
_chemical_formula_sum            'C54 H46 N2 O4'
_chemical_formula_weight         786.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.015(5)
_cell_length_b                   13.7857(8)
_cell_length_c                   14.917(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      19.5
_cell_volume                     4282(1)
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8531
_diffrn_reflns_theta_full        68.99
_diffrn_reflns_theta_max         68.99
_diffrn_standards_decay_%        0.24
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.696
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5465
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.0292
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                5405
_reflns_number_total             7952
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C54 H46 N2 O4 '
_cod_database_code               4020071