6-[1,2-(<i>Z</i>)-Bis(methoxycarbonyl)vinyl]amino-5-dimethylamino-2-methoxy-3-methyl-4(3<i>H</i>)-pyrimidinone
Low, J. N.; Ferguson, G.; Cobo, J.; Nogueras, M.; Sánchez, A.; Acta Crystallographica Section C 52 (1996) 254–256; doi:10.1107/S0108270195012613

data_2004337
_publ_section_title
6-[1,2-(<i>Z</i>)-Bis(methoxycarbonyl)vinyl]amino-5-dimethylamino-2-methoxy-3-methyl-4(3<i>H</i>)-pyrimidinone
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              254
_journal_page_last               256
_journal_paper_doi               10.1107/S0108270195012613
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H20 N4 O6'
_chemical_formula_sum            'C14 H20 N4 O6'
_chemical_formula_weight         340.34
_chemical_name_systematic
;
5-Dimethylamino-2-methoxy-3-methyl-6-[1,2-(Z)-dicarbomethoxyvinyl]amino
pyrimidin-4-(3H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.077(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7777(7)
_cell_length_b                   16.8264(18)
_cell_length_c                   11.3773(9)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17.10
_cell_measurement_theta_min      9.70
_cell_volume                     1678.0(3)
_computing_cell_refinement
'Enraf-Nonius SET4 (de Boer & Duisenberg, 1984) and CELDIM'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX94, PLATON and PLUTON (Spek 1995b)'
_computing_publication_material  'NRCVAX94, SHELXL93 and WordPerfect'
_computing_structure_refinement  'NRCVAX94 and SHELXL93'
_computing_structure_solution    'SOLVER in NRCVAX'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3876
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.183
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults, C---H 0.93--0.96, N---H 0.86\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.197
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0631P)^2^ + 0.1984P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1169
_refine_ls_wR_factor_obs         0.1098
_reflns_number_observed          2578
_reflns_number_total             3649
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1307.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004337