3-(4-Chlorophenyl)-5-ethyl-6-methyl-2-morpholinothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
Zheng-Dong Fang; Ming-Wu Ding; Acta Crystallographica Section E 62 (2006) o2869–o2871; doi:10.1107/S1600536806020897

data_2209375
_publ_section_title
3-(4-Chlorophenyl)-5-ethyl-6-methyl-2-morpholinothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
_journal_coeditor_code           AT2037
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2869
_journal_page_last               o2871
_journal_paper_doi               10.1107/S1600536806020897
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H20 Cl N3 O2 S'
_chemical_formula_moiety         'C19 H20 Cl N3 O2 S'
_chemical_formula_sum            'C19 H20 Cl N3 O2 S'
_chemical_formula_weight         389.89
_chemical_name_systematic
;
3-(4-Chlorophenyl)-5-ethyl-6-methyl-2-morpholinothieno[2,3-d]pyrimidin-
4(3H)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.0455(6)
_cell_length_b                   11.7674(9)
_cell_length_c                   39.887(3)
_cell_measurement_reflns_used    7460
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3776.3(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            22565
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_correction_T_min  0.9071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0826P)^2^+1.2775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                3621
_reflns_number_total             4490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2037.cif
_cod_data_source_block           I
_cod_original_cell_volume        3776.2(5)
_cod_database_code               2209375
_cod_database_fobs_code          2209375