<i>N</i>-(<i>o</i>-Tolyl)-2-bromo-4,5-dimethoxybenzamide
Rivera-Gandia, Joel; Morales, Neftali; Cox, Osvaldo; Huang, Songping D.; Acta Crystallographica Section C 54 (1998) 69–71; doi:10.1107/S0108270197011839

data_2006961
_publ_section_title
;
 <i>N</i>-(<i>o</i>-Tolyl)-2-bromo-4,5-dimethoxybenzamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              69
_journal_page_last               71
_journal_paper_doi               10.1107/S0108270197011839
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C16 H16 Br N O3'
_chemical_formula_sum            'C16 H16 Br N O3'
_chemical_formula_weight         350.21
_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                 99.44(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.022(3)
_cell_length_b                   11.615(4)
_cell_length_c                   14.787(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     1528.6(10)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
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_diffrn_ambient_temperature      295.2
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_diffrn_measurement_method       \w/2\q
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.26
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_refine_diff_density_max         1.28
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
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_refine_ls_R_factor_obs          .069
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'sigma; w = 1/[\s^2^(F~obs~ + 0.0026|F~obs~|^2^]'
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_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            sx1023.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 37 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1528.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006961