Methyl 2-{[(6<i>S*</i>,7<i>R*</i>,8<i>S*</i>)-7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate
Mague, Joel T.; Al-Taifi, Elham A.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; IUCrData 2 (2017) x170868–; doi:10.1107/S2414314617008689

data_1546644
_publ_section_title
;
 Methyl
 2-{[(6<i>S*</i>,7<i>R*</i>,8<i>S*</i>)-7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate
;
_journal_coeditor_code           SU4155
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170868
_journal_paper_doi               10.1107/S2414314617008689
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C23 H23 Cl N2 O4 S'
_chemical_formula_moiety         'C23 H23 Cl N2 O4 S'
_chemical_formula_sum            'C23 H23 Cl N2 O4 S'
_chemical_formula_weight         458.94
_chemical_name_systematic
'Methyl 2-{[(6<i>S*</i>,7<i>R*</i>,8<i>S*</i>)-7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4679(6)
_cell_length_b                   9.5818(2)
_cell_length_c                   20.2584(5)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.9220
_cell_measurement_theta_min      3.3133
_cell_volume                     4733.78(19)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38901
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.031
_diffrn_reflns_theta_min         4.573
_exptl_absorpt_coefficient_mu    2.510
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needles
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.629
_refine_ls_extinction_coef       0.00050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2014; Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4440
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+12.6727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                4119
_reflns_number_total             4440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4155sup1.cif
_cod_data_source_block           I
_cod_database_code               1546644
_shelx_estimated_absorpt_t_min   0.492
_shelx_estimated_absorpt_t_max   0.802
_shelx_hkl_checksum              30079
_shelx_res_checksum              47151
_cod_database_fobs_code 1546644