1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone
Mu, Shuai; Yang, Miao; Liu, Deng-Ke; Liu, Chang-Xiao; Acta Crystallographica Section E 66 (2010) o2762–; doi:10.1107/S1600536810039085

data_2227751
_publ_section_title
;
 1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone
;
_journal_coeditor_code           KP2278
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2762
_journal_paper_doi               10.1107/S1600536810039085
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H22 N4 O3 S'
_chemical_formula_moiety         'C19 H22 N4 O3 S'
_chemical_formula_sum            'C19 H22 N4 O3 S'
_chemical_formula_weight         386.47
_chemical_name_systematic
;
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-(4,5,6,7-
tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone
;
_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
_cell_angle_alpha                84.101(8)
_cell_angle_beta                 83.385(9)
_cell_angle_gamma                74.635(6)
_cell_formula_units_Z            2
_cell_length_a                   6.1315(7)
_cell_length_b                   8.8552(10)
_cell_length_c                   17.025(2)
_cell_measurement_reflns_used    2732
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     882.89(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXL97 (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 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10552
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.262
_refine_ls_extinction_coef       0.019(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0455P)^2^+0.1626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                3402
_reflns_number_total             4169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2278.cif
_cod_data_source_block           I
_cod_original_cell_volume        882.87(18)
_cod_database_code               2227751
_cod_database_fobs_code          2227751