3-Isopropyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
Zeng, Xiao-Hua; Zhao, Lan-Hua; Luo, Hong; Long, Ji-Yin; Acta Crystallographica Section E 63 (2007) o3004–o3004; doi:10.1107/S1600536807022672

data_2213948
_publ_section_title
3-Isopropyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
_journal_coeditor_code           RZ2136
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3004
_journal_page_last               o3004
_journal_paper_doi               10.1107/S1600536807022672
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H23 N3 O2 S'
_chemical_formula_moiety         'C17 H23 N3 O2 S'
_chemical_formula_sum            'C17 H23 N3 O2 S'
_chemical_formula_weight         333.44
_chemical_name_systematic
3-Isopropyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-d]pyrimidin-4(3H)-one
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 128.8570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.8379(12)
_cell_length_b                   8.0874(6)
_cell_length_c                   20.5316(10)
_cell_measurement_reflns_used    2844
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     3340.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9964
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3637
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0826P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                2623
_reflns_number_total             3637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2136.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213948
_cod_database_fobs_code          2213948