Crystal structure, Hirshfeld surface analysis and DFT studies of 5-bromo-1-{2-[2-(2-chloroethoxy)ethoxy]ethyl}indoline-2,3-dione
Abdellaoui, Omar; Hökelek, Tuncer; Capet, Frédéric; Renard, Catherine; Haoudi, Amal; Skalli, Mohamed Khalid; Kandri Rodi, Youssef; Acta Crystallographica Section E 75 (2019) 1372–1378; doi:10.1107/S2056989019011617

data_2243075
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT studies of
 5-bromo-1-{2-[2-(2-chloroethoxy)ethoxy]ethyl}indoline-2,3-dione
;
_journal_coeditor_code           LH5913
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1372
_journal_page_last               1378
_journal_paper_doi               10.1107/S2056989019011617
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C14 H15 Br Cl N O4'
_chemical_formula_moiety         'C14 H15 Br Cl N O4'
_chemical_formula_sum            'C14 H15 Br Cl N O4'
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_chemical_name_systematic
;
5-Bromo-1-{2-[2-(2-chloroethoxy)ethoxy]ethyl}indoline-2,3-dione
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
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APEX3 (Bruker, 2016)
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SAINT (Bruker, 2016)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015b)
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;
SHELXT (Sheldrick, 2015a)
;
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_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         1.634
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;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
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_refine_diff_density_min         -0.689
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_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.8377P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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