Synthesis of <i>N</i>-benzoyl-1,3-imidazole oximes. Structure of C~24~H~21~N~3~O
Bruno, G.; Nicolo, F.; Foti, F.; Grassi, G.; Risitano, F.; Munno, G.De.; Acta Crystallographica Section C 50 (1994) 428–430; doi:10.1107/S0108270193007085

data_2009552
_publ_section_title
;
 Synthesis of <i>N</i>-benzoyl-1,3-imidazole oximes. Structure of
 C~24~H~21~N~3~O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              428
_journal_page_last               430
_journal_paper_doi               10.1107/S0108270193007085
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H21 N3 O'
_chemical_formula_weight         367.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Cromer & Mann (1968); Stewart (1970) (H)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.1570(10)
_cell_length_b                   12.2640(10)
_cell_length_c                   18.163(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    292
_cell_measurement_theta_max      22
_cell_measurement_theta_min      12
_cell_volume                     2039.7(4)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2792
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_meas      1.19
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_obs   0.98
_refine_ls_hydrogen_treatment
'H atoms added at calculated positions and refined with U = 0.06 \%A^2^'
_refine_ls_number_parameters     256
_refine_ls_number_reflns         1706
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.001501F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1706
_reflns_number_total             2382
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            na1035.cif
_cod_data_source_block           na1035_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.001501F~o~^2^]' 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~) + 0.001501F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C24 H21 N3 O1'
_cod_database_code               2009552