Keto and Enol Tautomers of 4-Benzoyl-3-methyl-1-phenyl-5(2<i>H</i>)-pyrazolone
Akama, Y.; Shiro, M.; Ueda, T.; Kajitani, M.; Acta Crystallographica Section C 51 (1995) 1310–1314; doi:10.1107/S0108270194007389

data_2003640
_publ_section_title
;
 Keto and Enol Tautomers of
 4-Benzoyl-3-methyl-1-phenyl-5(2<i>H</i>)-pyrazolone
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1310
_journal_page_last               1314
_journal_paper_doi               10.1107/S0108270194007389
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H14 N2 O2'
_chemical_formula_weight         278.31
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.8(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.440(4)
_cell_length_b                   9.110(7)
_cell_length_c                   13.510(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1407.9(15)
_diffrn_measurement_device       'Rigaku RAXIS IIc image plate system'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2192
_diffrn_reflns_theta_max         26.25
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       3.93852E-06
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   2.19
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1784
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          1784
_reflns_number_total             2192
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk0003.cif
_cod_data_source_block           keto
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(F~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1407.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003640