3-Butyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
Zeng, Xiao-Hua; Wang, Hong-Mei; Zheng, Ai-Hua; Tian, Jia-Hua; He, Ting-Yun; Acta Crystallographica Section E 63 (2007) o4840–o4840; doi:10.1107/S1600536807057558

data_2216616
_publ_section_title
3-Butyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
_journal_coeditor_code           LH2529
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4840
_journal_page_last               o4840
_journal_paper_doi               10.1107/S1600536807057558
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H25 N3 O2 S'
_chemical_formula_moiety         'C18 H25 N3 O2 S'
_chemical_formula_sum            'C18 H25 N3 O2 S'
_chemical_formula_weight         347.47
_chemical_name_systematic
;
3-Butyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-d]pyrimidin-4(3H)-one
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.2898(17)
_cell_length_b                   27.2898(9)
_cell_length_c                   13.3909(9)
_cell_measurement_reflns_used    2997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.85
_cell_measurement_theta_min      2.30
_cell_volume                     8636.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27908
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0933P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                1686
_reflns_number_total             3789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2529.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2216616
_cod_database_fobs_code          2216616