2-Amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3<i>H</i>)-one: polarized molecules within hydrogen-bonded sheets
Rodríguez, Ricaurte; Nogueras, Manuel; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 65 (2009) o441–o443; doi:10.1107/S010827010902887X

data_2017272
_publ_section_title
;
 2-Amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3<i>H</i>)-one:
 polarized molecules within hydrogen-bonded sheets
;
_journal_coeditor_code           DN3119
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o441
_journal_page_last               o443
_journal_paper_doi               10.1107/S010827010902887X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H13 N5 O3'
_chemical_formula_moiety         'C12 H13 N5 O3'
_chemical_formula_sum            'C12 H13 N5 O3'
_chemical_formula_weight         275.27
_chemical_name_systematic
;
2-Amino-3-methyl-6-[methyl(phenyl)amino]-5-nitropyrimidin-4(3<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.207(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.158(2)
_cell_length_b                   12.178(3)
_cell_length_c                   11.103(2)
_cell_measurement_reflns_used    2743
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.07
_cell_volume                     1194.9(5)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         2743
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_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.6383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                1816
_reflns_number_total             2743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017272
_cod_database_fobs_code          2017272