Three substituted 3-amino-2-benzoylaminopropenoic acid derivatives
Djinović-Carugo, K.; Golič, L.; Leban, I.; Svete, J.; Stanovnik, B.; Tišler, M.; Tate, C.; Acta Crystallographica Section C 50 (1994) 239–245; doi:10.1107/S0108270193006997

data_2009477
_publ_section_title
;
 Three substituted 3-amino-2-benzoylaminopropenoic acid derivatives
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              239
_journal_page_last               245
_journal_paper_doi               10.1107/S0108270193006997
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H23 N5 O4,H2 O1'
_chemical_formula_sum            'C21 H23 N5 O5'
_chemical_formula_weight         427.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 91.460(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
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_cell_length_b                   18.422(2)
_cell_length_c                   12.6630(10)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.65
_cell_measurement_theta_min      8.07
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_computing_cell_refinement
'XRAY76 PARAM (Stewart, Machin, Dickinson, Ammon, Heck & Flack, 1976)'
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_computing_publication_material
'XRAY76 BONDLA, LISTFC; BONDLA Xtal3.0 BONDLA (Hall & Stewart,1990)'
_computing_structure_refinement  'XRAY76 CRYSLQ'
_computing_structure_solution
;MULTAN80 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 1980)
 for A and B; SHELX86 (Sheldrick, 1985) for C
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
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_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
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_refine_ls_number_reflns         3617
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4W~f~xW~s~'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          2404
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_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            na1033.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4W~f~xW~s~' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 4W~f~xW~s~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2191.8(7)
_cod_original_sg_symbol_H-M      'P 21'
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