Three substituted 3-aminopropenoates
Sinur, Amalija; Golič, Ljubo; Stanovnik, Branko; Acta Crystallographica Section C 50 (1994) 1842–1846; doi:10.1107/S0108270193013423

data_2010205
_publ_section_title
;
 Three substituted 3-aminopropenoates
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1842
_journal_page_last               1846
_journal_paper_doi               10.1107/S0108270193013423
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H18 N4 O3 S'
_chemical_formula_sum            'C13 H18 N4 O3 S'
_chemical_formula_weight         310.4
_chemical_name_systematic
;
Methyl (Z)-3-(4,6-dimethylpyrimidinyl-2)amino-2-(1-methoxy-
-1-methylthio)methyleneaminopropenoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                71.904(7)
_cell_angle_beta                 88.558(7)
_cell_angle_gamma                81.614(8)
_cell_formula_units_Z            2
_cell_length_a                   8.3383(7)
_cell_length_b                   9.4365(7)
_cell_length_c                   10.5925(8)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.790
_cell_measurement_theta_min      9.965
_cell_volume                     783.59(11)
_computing_cell_refinement       xray_PARAM
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        xtal_DIFDAT_SORTRF_ADDREF
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    MULTAN88
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_av_sigmaI/netI    .014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9131
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        -.23
_diffrn_standards_interval_count '500 (orientation)'
_diffrn_standards_interval_time  '333 (intensity)'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .2111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      1.31
_exptl_crystal_description       irregular
_exptl_crystal_F_000             328
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .52
_exptl_crystal_size_min          .32
_refine_diff_density_max         .445
_refine_diff_density_min         -.420
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .983
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_hydrogen_treatment    refxyzUiso
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .06
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         .069
_refine_ls_shift/esd_mean        .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
calc w = 6*w~f~*w~s~
where
 w~f~ = (|F~o~|/2.59)^1.2^ for |F~o~| < 2.59
 w~f~ = (7.77/|F~o~|)^1.4^ for |F~o~| > 7.77
 w~f~ = 1.0  for  2.59 <= |F~o~| <= 7.77
 w~s~ = (sin\q/0.4)^1.9^  for sin\q < 0.4
 w~s~ = 1.0 for sin\q >= 0.4
;
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          3269
_reflns_number_total             4540
_reflns_observed_criterion       Inet>2.5\s(Inet)
_cod_data_source_file            ka1064.cif
_cod_data_source_block           NOV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 21 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        783.6(2)
_cod_database_code               2010205