6-Amino-5-[(<i>E</i>)-1,2-bis(methoxycarbonyl)vinyl]-2-methoxy-3-methylpyrimidin-4(3<i>H</i>)-one
Low, John N.; Egglishaw, Clare; Ferguson, George; Cobo, Justo; Garcia, Celeste; Melguizo, Manuel; Nogueras, Manuel; Sanchez, Adolfo; Acta Crystallographica Section C 50 (1994) 585–587; doi:10.1107/S0108270193011953

data_2009617
_publ_section_title
6-Amino-5-[(<i>E</i>)-1,2-bis(methoxycarbonyl)vinyl]-2-methoxy-3-methylpyrimidin-4(3<i>H</i>)-one
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              585
_journal_page_last               587
_journal_paper_doi               10.1107/S0108270193011953
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H15 N3 O6'
_chemical_formula_sum            'C12 H15 N3 O6'
_chemical_formula_weight         297.26
_chemical_name_systematic
;
6-amino-2-methoxy-3-methyl-5-[(E)-1,2-dicarbomethoxyvinyl]pyrimidin-4-(3H)-
one
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.992(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.4731(7)
_cell_length_b                   10.8843(8)
_cell_length_c                   9.0286(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.00
_cell_measurement_theta_min      10.00
_cell_volume                     676.04(10)
_computing_cell_refinement       'Enraf Nonius CAD4 software'
_computing_data_collection       'Enraf Nonius CAD4 software'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2098
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_Rogers  1.000000
_refine_ls_extinction_coef       10E2(9)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         1850
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0010F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.047
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1850
_reflns_number_total             2098
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ha1082.cif
_cod_data_source_block           gsp1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+0.0010F^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)+0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        676.04(9)
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C12 H15 N3 O6 '
_cod_database_code               2009617