Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-phenylacetamide
Sayed, Eman M.; Hassanien, Reda; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Farhan, Nasser; Bakhite, Etify A.; Al-Waleedy, Safiyyah A. H.; Acta Crystallographica Section E 77 (2021) 663–667; doi:10.1107/S2056989021005430

data_2243840
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-phenylacetamide
;
_journal_coeditor_code           YK2151
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              663
_journal_page_last               667
_journal_paper_doi               10.1107/S2056989021005430
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C29 H29 N3 O4 S'
_chemical_formula_sum            'C29 H29 N3 O4 S'
_chemical_formula_weight         515.61
_chemical_name_systematic
2-{[7-Acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-phenylacetamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.021(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4506(16)
_cell_length_b                   23.112(5)
_cell_length_c                   13.601(3)
_cell_measurement_reflns_used    9458
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0780
_cell_measurement_theta_min      2.3249
_cell_volume                     2623.6(10)
_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>SHELXL2018/1</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 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50421
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.102
_diffrn_reflns_theta_min         1.753
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0798P)^2^+0.1546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                5632
_reflns_number_total             7039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2151sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2623.5(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243840
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              13237
_shelx_res_checksum              24690
_cod_database_fobs_code 2243840