Synthesis and crystal structure of <i>rac</i>-2-(1,3-dioxoisoindolin-2-yl)ethyl 4-methyl-<i>N</i>-phenyl-<i>N</i>'-(triisopropylsilyl)benzenesulfondiimidoate: the first member of a new substance class
Friedrich, Erik; Heinrich, Timo; Rosenberger, Lara; Krier, Mireille; Marek, Stephanie; Reggelin, Michael; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022005904

data_2244114
_publ_section_title
;
 Synthesis and crystal structure of
 <i>rac</i>-2-(1,3-dioxoisoindolin-2-yl)ethyl
 4-methyl-<i>N</i>-phenyl-<i>N</i>'-(triisopropylsilyl)benzenesulfondiimidoate:
 the first member of a new substance class
;
_journal_coeditor_code           ZL5029
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022005904
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C32 H41 N3 O3 S Si'
_chemical_formula_moiety         'C32 H41 N3 O3 S Si'
_chemical_formula_sum            'C32 H41 N3 O3 S Si'
_chemical_formula_weight         575.83
_chemical_name_systematic
<i>rac</i>-2-[7-Methyl-4-(4-methylphenyl)-4-(phenylimino)-6,6-bis(propan-2-yl)-3-oxa-4\l^6^-thia-5-aza-6-silaoct-4-en-1-yl]-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                78.107(2)
_cell_angle_beta                 87.922(2)
_cell_angle_gamma                89.512(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6752(2)
_cell_length_b                   8.8765(2)
_cell_length_c                   20.2299(6)
_cell_measurement_reflns_used    4930
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0790
_cell_measurement_theta_min      4.4470
_cell_volume                     1523.37(7)
_computing_cell_refinement       'CrysAlisPro (Rigaku, 2021)'
_computing_data_collection       'CrysAlisPro (Rigaku, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku, 2021)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov et al., 2009)'
_computing_structure_refinement  '<i>SHELXL2018/1</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT2014/5</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28106
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.470
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0575P)^2^+0.4269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                4426
_reflns_number_total             5410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5029sup1.cif
_cod_data_source_block           I
_cod_database_code               2244114
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.910
_shelx_hkl_checksum              43930
_shelx_res_checksum              76433
_cod_database_fobs_code 2244114