Crystal structures of 2-[3,5-bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione and 2-{5-(bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione
Stapf, Manuel; Leibiger, Betty; Schwarzer, Anke; Mazik, Monika; Acta Crystallographica Section E 77 (2021) 919–923; doi:10.1107/S205698902100788X

data_2244190
_publ_section_title
;
 Crystal structures of
 2-[3,5-bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione and
 2-{5-(bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione
;
_journal_coeditor_code           ZQ2264
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              919
_journal_page_last               923
_journal_paper_doi               10.1107/S205698902100788X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C23 H25 Br2 N O2'
_chemical_formula_moiety         'C23 H25 Br2 N O2'
_chemical_formula_sum            'C23 H25 Br2 N O2'
_chemical_formula_weight         507.26
_chemical_name_systematic
;
2-[3,5-Bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione
;
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 106.099(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.367(2)
_cell_length_b                   19.966(3)
_cell_length_c                   16.919(4)
_cell_measurement_reflns_used    2236
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.57
_cell_volume                     4338.4(14)
_computing_cell_refinement
;
X-AREA (Stoe, 2009)
;
_computing_data_collection
;
X-AREA (Stoe, 2009)
;
_computing_data_reduction
;
X-RED (Stoe, 2009)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 2012), <i>publCIF</i> (Westrip, 2010)
and <i>shelXle</i>
(H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48044
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.584
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  0.4722
_exptl_absorpt_correction_T_min  0.3236
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       piece
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.846
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8523
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0287P)^2^+3.7348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                5961
_reflns_number_total             8523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2264sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4338.5(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2244190
_shelx_estimated_absorpt_t_min   0.315
_shelx_estimated_absorpt_t_max   0.568
_shelx_hkl_checksum              72365
_shelx_res_checksum              83411
_cod_database_fobs_code 2244190