The crystal structure determination and Hirshfeld surface analysis of N-acetyl-N-3-methoxyphenyl and N-phenylsulfonyl-N-(2,5-dimethoxyphenyl) derivatives of [1-(phenylsulfonyl)-1H-indol-2-yl]methanamine
Madhan, S.; NizamMohideen, M.; Pavunkumar, Vinayagam; MohanaKrishnan, Arasambattu K.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024006649

data_2023196
_publ_section_title
;
 The crystal structure determination and Hirshfeld surface analysis of
 N-acetyl-N-3-methoxyphenyl and N-phenylsulfonyl-N-(2,5-dimethoxyphenyl)
 derivatives of [1-(phenylsulfonyl)-1H-indol-2-yl]methanamine
;
_journal_coeditor_code           NU2006
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024006649
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C24 H22 N2 O4 S'
_chemical_formula_moiety         'C24 H22 N2 O4 S'
_chemical_formula_sum            'C24 H22 N2 O4 S'
_chemical_formula_weight         434.49
_chemical_name_systematic
<i>N</i>-(3-Methoxyphenyl)-<i>N</i>-{[1-(phenylsulfonyl)-1<i>H</i>-indol-2-yl]methyl}acetamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.388(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6698(17)
_cell_length_b                   19.781(2)
_cell_length_c                   8.1056(10)
_cell_measurement_reflns_used    47234
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.403
_cell_volume                     2162.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), pubCIF (Westrip, 2010) and PLATON (Spek,
2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2018/3</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      305(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            47234
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.553
_diffrn_reflns_theta_min         3.277
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.413
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0662P)^2^+2.3955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                2595
_reflns_number_total             3963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nu2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        2162.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023196
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.934
_shelx_hkl_checksum              6211
_shelx_res_checksum              79685