2-Chloroethyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetate
Chen, Ji-Fang; Liu, Ying; Wang, Jing-Yang; Liu, Deng-Ke; Acta Crystallographica Section E 66 (2010) o3213–; doi:10.1107/S1600536810046908

data_2228311
_publ_section_title
;
 2-Chloroethyl
 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetate
;
_journal_coeditor_code           FK2029
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3213
_journal_paper_doi               10.1107/S1600536810046908
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H17 Cl2 N O2 S'
_chemical_formula_moiety         'C17 H17 Cl2 N O2 S'
_chemical_formula_sum            'C17 H17 Cl2 N O2 S'
_chemical_formula_weight         370.28
_chemical_name_systematic
;
2-Chloroethyl 2-(2-chlorophenyl)-2-(4,5,6,7-
tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.509(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6890(10)
_cell_length_b                   11.2670(12)
_cell_length_c                   15.5670(16)
_cell_measurement_reflns_used    2162
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      27.6
_cell_volume                     1670.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18109
_diffrn_reflns_theta_full        67.75
_diffrn_reflns_theta_max         72.58
_diffrn_reflns_theta_min         4.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.733
_exptl_absorpt_correction_T_max  0.4512
_exptl_absorpt_correction_T_min  0.3725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.499
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0633P)^2^+0.6161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                2974
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fk2029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228311
_cod_database_fobs_code          2228311