Ethyl 4-hydroxy-2,6-diphenyl-1-(2-thiomorpholinoacetyl)-1,2,5,6-tetrahydropyridine-3-carboxylate
Aridoss, G.; Sundaramoorthy, S.; Velmurugan, D.; Park, K. S.; Jeong, Y. T.; Acta Crystallographica Section E 66 (2010) o1982–; doi:10.1107/S1600536810026413

data_2226812
_publ_section_title
;
 Ethyl
 4-hydroxy-2,6-diphenyl-1-(2-thiomorpholinoacetyl)-1,2,5,6-tetrahydropyridine-3-carboxylate
;
_journal_coeditor_code           CI5116
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1982
_journal_paper_doi               10.1107/S1600536810026413
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H30 N2 O4 S'
_chemical_formula_moiety         'C26 H30 N2 O4 S'
_chemical_formula_sum            'C26 H30 N2 O4 S'
_chemical_formula_weight         466.58
_chemical_name_systematic
;
Ethyl
4-hydroxy-2,6-diphenyl-1-(2-thiomorpholinoacetyl)-1,2,5,6-tetrahydropyridine-
3-carboxylate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.575(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9561(6)
_cell_length_b                   9.5665(6)
_cell_length_c                   22.9011(12)
_cell_measurement_reflns_used    1201
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.78
_cell_volume                     2395.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1095P)^2^+1.0086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                3669
_reflns_number_total             5677
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5116.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226812
_cod_database_fobs_code          2226812