Ethyl 8-amino-2-(<i>o</i>-tolyloxy)-4-oxo-3-phenyl-3,4-dihydrothieno[2',3':2,3]thieno[4,5-<i>d</i>]pyrimidine-6-carboxylate
Ming-Guo Liu; Zuan Ma; Ting Xie; Zhen-Zhen Yang; Acta Crystallographica Section E 63 (2007) o3664–o3664; doi:10.1107/S1600536807036781

data_2214767
_publ_section_title
;Ethyl
 8-amino-2-(<i>o</i>-tolyloxy)-4-oxo-3-phenyl-3,4-dihydrothieno[2',3':2,3]thieno[4,5-<i>d</i>]pyrimidine-6-carboxylate
;
_journal_coeditor_code           IS2198
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3664
_journal_page_last               o3664
_journal_paper_doi               10.1107/S1600536807036781
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H19 N3 O4 S2'
_chemical_formula_moiety         'C24 H19 N3 O4 S2'
_chemical_formula_sum            'C24 H19 N3 O4 S2'
_chemical_formula_weight         477.54
_chemical_name_systematic
;
Ethyl 8-amino-2-(o-tolyloxy)-4-oxo-3-phenyl-3,4-dihydro-
thieno[2',3':2,3]thieno[4,5-d]pyrimidine-6-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                104.4470(10)
_cell_angle_beta                 97.1200(10)
_cell_angle_gamma                106.0410(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0996(6)
_cell_length_b                   10.444(9)
_cell_length_c                   16.9985(13)
_cell_measurement_reflns_used    2292
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.13
_cell_volume                     1147.6(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_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      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9743
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.9238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0925P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                2644
_reflns_number_total             3980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2198.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_original_cell_volume        1147.5(10)
_cod_database_code               2214767
_cod_database_fobs_code          2214767