Two carbamoyl-substituted dihydropyrimidines: potential mimics of dihydropyridine calcium channel blockers
K. Ravikumar; B. Sridhar; Acta Crystallographica Section C 61 (2005) o41–o44; doi:10.1107/S0108270104028926

data_2014720
_publ_section_title
;
 Two carbamoyl-substituted dihydropyrimidines: potential mimics of
 dihydropyridine calcium channel blockers
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o41
_journal_page_last               o44
_journal_paper_doi               10.1107/S0108270104028926
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H15 N3 O S, H2 O'
_chemical_formula_moiety         'C13 H15 N3 O S, H2 O'
_chemical_formula_sum            'C13 H17 N3 O2 S'
_chemical_formula_weight         279.36
_chemical_name_systematic
;
6-methyl-5-(N-methylcarbamoyl)-4-phenyl-1,2,3,4-dihydropyrimidine-2-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'
_cell_angle_alpha                86.0950(10)
_cell_angle_beta                 84.8410(10)
_cell_angle_gamma                78.2410(10)
_cell_formula_units_Z            2
_cell_length_a                   5.0116(3)
_cell_length_b                   8.9507(6)
_cell_length_c                   16.0882(11)
_cell_measurement_reflns_used    5613
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.997
_cell_measurement_theta_min      2.327
_cell_volume                     702.75(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\w scan'
_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  0.0172
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8102
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0601P)^2^+0.1834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                2971
_reflns_number_total             3227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1782.cif
_cod_data_source_block           I
_cod_database_code               2014720
_cod_database_fobs_code          2014720