Ethyl 2-(3,3-dibutylthioureido)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carboxylate
Wang, Hong-Mei; Xu, Jing; Zeng, Xiao-Hua; Tian, Jia-Hua; Acta Crystallographica Section E 65 (2009) o3094–o3095; doi:10.1107/S1600536809047230

data_2224417
_publ_section_title
;Ethyl
 2-(3,3-dibutylthioureido)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-3-carboxylate
;
_journal_coeditor_code           RZ2377
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3094
_journal_page_last               o3095
_journal_paper_doi               10.1107/S1600536809047230
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H32 N2 O2 S2'
_chemical_formula_moiety         'C20 H32 N2 O2 S2'
_chemical_formula_sum            'C20 H32 N2 O2 S2'
_chemical_formula_weight         396.60
_chemical_name_systematic
;
Ethyl 2-(3,3-dibutylthioureido)-4,5,6,7-tetrahydrobenzo[<i>b</i>]thiophene-
3-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.711(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9311(11)
_cell_length_b                   21.715(3)
_cell_length_c                   9.6841(3)
_cell_measurement_reflns_used    9055
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.17
_cell_volume                     2189.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12194
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.9025
_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             856
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.24
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.073
_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^)+(0.0275P)^2^+2.0031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.153
_reflns_number_gt                3460
_reflns_number_total             4036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2377.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224417