5-Nitropyrimidines from 3,3-diamino(2-nitro)thioacrylamides. Structure of 6-(2-furfurylamino)-2-(2-furyl)-4-methylthio-5-nitropyrimidine
Linden, Anthony; Heimgartner, Heinz; García Trimiño, Maria Isabel; Macías Cabrera, Arturo; Acta Crystallographica Section C 50 (1994) 421–424; doi:10.1107/S0108270193008558

data_2009565
_publ_section_title
;
 5-Nitropyrimidines from 3,3-diamino(2-nitro)thioacrylamides. Structure
 of 6-(2-furfurylamino)-2-(2-furyl)-4-methylthio-5-nitropyrimidine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              421
_journal_page_last               424
_journal_paper_doi               10.1107/S0108270193008558
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H12 N4 O4 S'
_chemical_formula_sum            'C14 H12 N4 O4 S'
_chemical_formula_weight         332.33
_chemical_name_systematic
' 6-(2-furfurylamino)-2-(2-furyl)-4-methylthio-5-nitropyrimidine'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.23(3)
_cell_angle_beta                 96.84(3)
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_cell_length_b                   15.200(4)
_cell_length_c                   4.416(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     734.4(4)
_computing_cell_refinement       ' MSC/AFC'
_computing_data_collection
' MSC/AFC (Molecular Structure Corporation, 1991)'
_computing_data_reduction
' TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
' TEXSAN: FINISH (Molecular Structure Corporation, 1985)'
_computing_structure_refinement
' TEXSAN: LS (Molecular Structure Corporation, 1985)'
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_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -5
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_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  1.192
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   'empirical (DIFABS: Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
_exptl_crystal_F_000             344
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_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + (0.005F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0486
_refine_ls_wR_factor_obs         0.0427
_reflns_number_observed          2134
_reflns_number_total             3374
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            sh1074.cif
_cod_data_source_block           HG9304
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
(0.005F~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~) + (0.005F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        734.5(4)
_cod_database_code               2009565