6-Amino-5-formyl-1,3-dimethyl-2-thiouracil
Pomés Hernández, Ramón; Dago Morales, Angel; Mascarenhas, Yvonne; Moreno Carretero, Miguel; Jimenez Pulido, Sonia; Hueso Ureña, Francisco; Acta Crystallographica Section C 53 (1997) IUC9700012–; doi:10.1107/S0108270197099447

data_2006533
_publ_section_title
;
 6-Amino-5-formyl-1,3-dimethyl-2-thiouracil
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700012
_journal_paper_doi               10.1107/S0108270197099447
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C7 H9 N3 O2 S'
_chemical_formula_structural     'C7 H9 N3 O2 S'
_chemical_formula_sum            'C7 H9 N3 O2 S'
_chemical_formula_weight         199.23
_chemical_name_systematic
;
 6-Amino-5-formyl-1,3-dimethyl-2-thiouracil
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.184(2)
_cell_length_b                   6.4330(10)
_cell_length_c                   13.156(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     866.6(3)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'MoIEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL/Plus (Sheldrick, 1990)'
_computing_publication_material
;
SHELXL-93(Sheldrick, 1993)
PARST-93 (Nardelli, 1983)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q scan technique'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3053
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment
;
H-atoms of methyl groups  were refined by means of
rotation of the methyl H atoms about the exocyclic C-C bond.
The others H-atom parameters were refined as riding atoms.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_obs          .0494
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.3487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1349
_refine_ls_wR_factor_obs         .1025
_reflns_number_observed          902
_reflns_number_total             1528
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qb0011.cif
_cod_data_source_block           C7H9N3O2S
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006533