Ichiro Hisaki; Takeshi Eda; Motohiro Sonoda; Hiroyuki Niino; Tadatake Sato; Tomonari Wakabayashi; Yoshito Tobe; Journal of Organic Chemistry 70 (2005) 1853–1864; doi:10.1021/jo047857p

data_4020103
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1853
_journal_page_last               1864
_journal_paper_doi               10.1021/jo047857p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C31 H18 '
_chemical_formula_sum            'C31 H18'
_chemical_formula_weight         390.48
_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                 95.578(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9713(9)
_cell_length_b                   9.9393(7)
_cell_length_c                   16.472(1)
_cell_measurement_reflns_used    38988
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     2113.7(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9923
_diffrn_measured_fraction_theta_max 0.9923
_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       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28617
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.330
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.16
_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   1.577
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4781
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                3162
_reflns_number_total             4781
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C31 H18 '
_cod_database_code               4020103