6-Acetamido-4-methoxy-2-methylthiopyrimidine
Low, J. N.; Ferguson, G.; Cobo, J.; Melguizo, M.; Nogueras, M.; Sanchez, A.; Acta Crystallographica Section C 52 (1996) 2035–2037; doi:10.1107/S0108270196003423

data_2005203
_publ_section_title
;
 6-Acetamido-4-methoxy-2-methylthiopyrimidine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2035
_journal_page_last               2037
_journal_paper_doi               10.1107/S0108270196003423
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H11 N3 O2 S'
_chemical_formula_sum            'C8 H11 N3 O2 S'
_chemical_formula_weight         213.26
_chemical_name_systematic
;
6-acetylamino-4-methoxy-2-methylthiopyrimidine
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6850(6)
_cell_length_b                   6.7980(7)
_cell_length_c                   15.183(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      12.30
_cell_volume                     999.63(14)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4/PC Software'
_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 (Spek, 1995a) and PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93 and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick,1993)'
_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_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1565
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        'intensity variation: 1.6%'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.207
_refine_ls_extinction_coef       0.0069(16)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.996
_refine_ls_goodness_of_fit_obs   1.195
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults; C---H 0.93--0.98, N---H 0.86\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_restrained_S_obs      1.195
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         -0.019
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0650P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1088
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          924
_reflns_number_total             1565
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1363.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atoms 'H62A', 'H62B' and 'H62C', 'H62D' as belonging to disorder
 groups '1' and '2' after consulting the original publication.

 Antanas Vaitkus,
 2017-09-05

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_cell_volume        999.6(2)
_cod_database_code               2005203