Ethyl 2-(3-phenylthioureido)-5,6-dihydro-4<i>H</i>-cyclopenta[<i>b</i>]thiophene-3-carboxylate
de Oliveira, Jaismary G. B.; Mendonça Junior, Francisco J. B.; do Lima, Maria; de Simone, Carlos A.; Ellena, Javier A.; Acta Crystallographica Section E 68 (2012) o2360–; doi:10.1107/S1600536812029893

data_2235915
_publ_section_title
;
 Ethyl
 2-(3-phenylthioureido)-5,6-dihydro-4<i>H</i>-cyclopenta[<i>b</i>]thiophene-3-carboxylate
;
_journal_coeditor_code           LR2068
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2360
_journal_paper_doi               10.1107/S1600536812029893
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H18 N2 O2 S2'
_chemical_formula_moiety         'C17 H18 N2 O2 S2'
_chemical_formula_sum            'C17 H18 N2 O2 S2'
_chemical_formula_weight         346.45
_chemical_name_systematic
;
Ethyl 2-(3-phenylthioureido)-5,6-dihydro-4<i>H</i>-
cyclopenta[<i>b</i>]thiophene-3-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                90.562(3)
_cell_angle_beta                 95.711(3)
_cell_angle_gamma                94.378(2)
_cell_formula_units_Z            2
_cell_length_a                   5.0755(2)
_cell_length_b                   12.5088(6)
_cell_length_c                   13.3304(5)
_cell_measurement_reflns_used    5829
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.55
_cell_volume                     839.54(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images,thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9172
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0607P)^2^+0.2145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2727
_reflns_number_total             3876
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2068.cif
_cod_data_source_block           I
_cod_original_cell_volume        839.61(6)
_cod_database_code               2235915
_cod_database_fobs_code          2235915