(2<i>RS</i>,5<i>RS</i>,6<i>RS</i>)-Ethyl 4-hydroxy-2,6-di-<i>p</i>-tolyl-5-<i>p</i>-tolylsulfanyl-1,2,5,6-tetrahydropyridine-3-carboxylate
J. Suresh; R. Suresh Kumar; S. Perumal; S. Natarajan; Acta Crystallographica Section E 63 (2007) o1375–o1376; doi:10.1107/S1600536807007167

data_2212531
_publ_section_title
;(2<i>RS</i>,5<i>RS</i>,6<i>RS</i>)-Ethyl
 4-hydroxy-2,6-di-<i>p</i>-tolyl-5-<i>p</i>-tolylsulfanyl-1,2,5,6-tetrahydropyridine-3-carboxylate
;
_journal_coeditor_code           DN2129
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1375
_journal_page_last               o1376
_journal_paper_doi               10.1107/S1600536807007167
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C29 H31 N O3 S'
_chemical_formula_moiety         'C29 H31 N O3 S'
_chemical_formula_sum            'C29 H31 N O3 S'
_chemical_formula_weight         473.61
_chemical_name_systematic
;
(2RS,5RS,6RS)-Ethyl 4-hydroxy-2,6-di-p-tolyl-5-p-tolylsulfanyl-
1,2,5,6-tetrahydropyridine-3-carboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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
_cell_angle_beta                 96.990(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7293(7)
_cell_length_b                   10.4916(12)
_cell_length_c                   39.6468(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     5255.5(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius MACH-3 four-circle'
_diffrn_measurement_method       \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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5261
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0693P)^2^+2.001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                2240
_reflns_number_total             4639
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2129.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2212531
_cod_database_fobs_code          2212531