Crystal structure and Hirshfeld surface analysis of 2-(2-hydroxyphenyl)quinoline-6-sulfonamide
Benarous, Nesrine; Moussa Slimane, Nabila; Bougueria, Hassiba; Boutebdja, Mehdi; Cherouana, Aouatef; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022002870

data_2244056
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2-(2-hydroxyphenyl)quinoline-6-sulfonamide
;
_journal_coeditor_code           ZN2017
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022002870
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C15 H12 N2 O3 S'
_chemical_formula_moiety         'C15 H12 N2 O3 S'
_chemical_formula_sum            'C15 H12 N2 O3 S'
_chemical_formula_weight         300.33
_chemical_name_systematic
;
2-(2-Hydroxyphenyl)quinoline-6-sulfonamide
;
_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   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.728(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.7667(2)
_cell_length_b                   28.4129(7)
_cell_length_c                   15.5339(5)
_cell_measurement_reflns_used    81539
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      3.393
_cell_volume                     2544.05(14)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
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SAINT (Bruker, 2012)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            81539
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.393
_diffrn_source                   x-ray
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4473
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1002P)^2^+1.3957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                3058
_reflns_number_total             4473
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.987
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_cod_database_fobs_code 2244056