1,4-Dihydro-6-methyl-5-(<i>N</i>-methylcarbamoyl)-4-(4-nitrophenyl)pyrimidine-2(3<i>H</i>)-thione monohydrate
Balasubramanian Sridhar; Krishnan Ravikumar; Acta Crystallographica Section E 61 (2005) o4130–o4132; doi:10.1107/S1600536805037098

data_2207450
_publ_section_title
;1,4-Dihydro-6-methyl-5-(<i>N</i>-methylcarbamoyl)-4-(4-nitrophenyl)pyrimidine-2(3<i>H</i>)-thione
 monohydrate
;
_journal_coeditor_code           BT6775
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4130
_journal_page_last               o4132
_journal_paper_doi               10.1107/S1600536805037098
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H14 N4 O3 S, H2 O'
_chemical_formula_moiety         'C13 H14 N4 O3 S, H2 O'
_chemical_formula_sum            'C13 H16 N4 O4 S'
_chemical_formula_weight         324.36
_chemical_name_systematic
;
1,4-Dihydro-6-methyl-5-(N-methylcarbamoyl)-4-(4-nitrophenyl)pyrimidine-
2(3H)-thione monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.414(2)
_cell_angle_beta                 84.968(2)
_cell_angle_gamma                86.248(2)
_cell_formula_units_Z            2
_cell_length_a                   4.8373(5)
_cell_length_b                   9.8906(11)
_cell_length_c                   16.0930(17)
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.29
_cell_volume                     757.32(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.2758P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                2437
_reflns_number_total             2669
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6775.cif
_cod_data_source_block           I
_cod_database_code               2207450
_cod_database_fobs_code          2207450