3-(4-Chlorophenyl)-2-(2,4-dichlorophenoxy)-5-methyl-8,9,10,11-tetrahydro-2-benzothieno[2',3':2,3]pyrido[4,5-<i>d</i>]pyrimidin-4(3<i>H</i>)-one dichloromethane solvate
Liu, Jian-Chao; Acta Crystallographica Section E 63 (2007) o4571–o4571; doi:10.1107/S1600536807054013

data_2216353
_publ_section_title
;3-(4-Chlorophenyl)-2-(2,4-dichlorophenoxy)-5-methyl-8,9,10,11-tetrahydro-2-benzothieno[2',3':2,3]pyrido[4,5-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
 dichloromethane solvate
;
_journal_coeditor_code           CI2481
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4571
_journal_page_last               o4571
_journal_paper_doi               10.1107/S1600536807054013
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H18 Cl3 N3 O2 S, C H2 Cl2'
_chemical_formula_moiety         'C26 H18 Cl3 N3 O2 S, C H2 Cl2'
_chemical_formula_sum            'C27 H20 Cl5 N3 O2 S'
_chemical_formula_weight         627.77
_chemical_name_systematic
;
3-(4-Chlorophenyl)-2-(2,4-dichlorophenoxy)-5-methyl-8,9,10,11-tetrahydro-
2-benzothieno[2',3':2,3]pyrido[4,5-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
dichloromethane solvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.295(6)
_cell_length_b                   10.851(4)
_cell_length_c                   28.097(9)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      18.97
_cell_measurement_theta_min      2.23
_cell_volume                     5578(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29034
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.8849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+1.4543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                3296
_reflns_number_total             5488
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2481.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2216353
_cod_database_fobs_code          2216353