Synthetic, Crystallographic, Computational, and Biological Studies of 1,4-Difluorobenzo[c]phenanthrene and Its Metabolites
Suyeal Bae; Heduck Mah; Surendrakumar Chaturvedi; Tamara Musafia Jeknic; William M. Baird; Amy K. Katz; H. L. Carrell; Jenny P. Glusker; Takao Okazaki; Kenneth K. Laali; Barbara Zajc; Mahesh K. Lakshman; Journal of Organic Chemistry 72 (2007) 7625–7633; doi:10.1021/jo071145s

data_4024200
_publ_section_title
;
 Synthetic, Crystallographic, Computational, and Biological Studies
 of 1,4-Difluorobenzo[c]phenanthrene and Its Metabolites
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7625
_journal_page_last               7633
_journal_paper_doi               10.1021/jo071145s
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         ' C18 H12  F2 O2'
_chemical_formula_sum            'C18 H12 F2 O2'
_chemical_formula_weight         298.3
_chemical_name_systematic
1,4-difluoro-benzo[c]phenanthrene-9,10-dihydrodiol
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           PARSET
_cell_angle_alpha                90.00
_cell_angle_beta                 98.34(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.681(6)
_cell_length_b                   8.366(5)
_cell_length_c                   21.16(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      10.1
_cell_volume                     1345.3(20)
_computing_cell_refinement       MADNES(Messerschmidt,1989)
_computing_data_collection       MADNES(Messerschmidt,1989)
_computing_data_reduction        MADNES(Messerschmidt,1989)
_computing_molecular_graphics    "'ICRVIEW(Erlebacher,Carrell,1994)"
_computing_structure_refinement  "'ICRFMLSQ"
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full .9
_diffrn_measurement_device       'Enraf-Nonius Fast area detector'
_diffrn_measurement_method       'rotation method- box integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.08
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6977
_diffrn_reflns_theta_full        25.4
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.016
_refine_ls_goodness_of_fit_gt    2.435
_refine_ls_goodness_of_fit_ref   2.435
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2187
_refine_ls_R_factor_all          0.160
_refine_ls_R_factor_gt           0.089
_refine_ls_R_Fsqd_factor         0.112
_refine_ls_shift/esd_max         0.046
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1.0/sig(F^2)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.165
_refine_ls_wR_factor_gt          0.157
_reflns_number_gt                1228
_reflns_number_total             2223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo071145s-File009.cif
_cod_data_source_block           difdiol3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.0/sig(F^2)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1.0/sig(F^2)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        ' C18 H12 F2 O2 '
_cod_database_code               4024200
_refine_ls_res_high              0.833
_refine_ls_wr1_factor_all        0.081