Ethyl 6-(2-chlorophenyl)-4-methyl-1-(3-oxobutyl)-2-thioxo-1,2,3,6-tetrahydropyrimidine-5-carboxylate
Qing-Peng He; Jian-Yong Wang; Ruo-Kun Feng; Acta Crystallographica Section E 64 (2008) o352–o352; doi:10.1107/S160053680706730X

data_2217467
_publ_section_title
;Ethyl
 6-(2-chlorophenyl)-4-methyl-1-(3-oxobutyl)-2-thioxo-1,2,3,6-tetrahydropyrimidine-5-carboxylate
;
_journal_coeditor_code           CV2372
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o352
_journal_page_last               o352
_journal_paper_doi               10.1107/S160053680706730X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H21 Cl N2 O3 S'
_chemical_formula_moiety         'C18 H21 Cl N2 O3 S'
_chemical_formula_sum            'C18 H21 Cl N2 O3 S'
_chemical_formula_weight         380.88
_chemical_name_systematic
;
Ethyl 6-(2-chlorophenyl)-4-methyl-1-(3-oxobutyl)-2-thioxo-1,2,3,6-
tetrahydropyrimidine-5-carboxylate
;
_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                72.617(6)
_cell_angle_beta                 87.300(6)
_cell_angle_gamma                71.296(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5227(12)
_cell_length_b                   9.7163(15)
_cell_length_c                   14.122(2)
_cell_measurement_reflns_used    5002
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.355
_cell_measurement_theta_min      2.320
_cell_volume                     931.7(2)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10470
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.9544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.712
_refine_ls_extinction_coef       0.019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+1.0486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                2743
_reflns_number_total             3233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2372.cif
_cod_data_source_block           I
_cod_original_cell_volume        931.7(3)
_cod_database_code               2217467
_cod_database_fobs_code          2217467