Positional isomeric effect on the crystallization of chlorine-substituted <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives
Köktaş Koca, Serap; Sevinçek, Resul; Akgül, Özlem; Aygün, Muhittin; Acta Crystallographica Section C 71 (2015) 839–843; doi:10.1107/S2053229615015223

data_2020096
_publ_section_title
;
 Positional isomeric effect on the crystallization of chlorine-substituted
 <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives
;
_journal_coeditor_code           WQ3094
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              839
_journal_page_last               843
_journal_paper_doi               10.1107/S2053229615015223
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H13 Cl N2 O4 S'
_chemical_formula_moiety         'C16 H13 Cl N2 O4 S'
_chemical_formula_sum            'C16 H13 Cl N2 O4 S'
_chemical_formula_weight         364.79
_chemical_name_systematic
;
<i>N</i>-(2-chlorophenyl)-2-phthalimidoethanesulfonamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4126(2)
_cell_length_b                   12.7656(5)
_cell_length_c                   22.6827(8)
_cell_measurement_reflns_used    1162
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3170
_cell_measurement_theta_min      3.9200
_cell_volume                     1567.26(10)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4676
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.192
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.3478
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.0474
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.294
_refine_ls_abs_structure_details
;
Flack x parameter determined using 803 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0353P)^2^+0.1242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                2484
_reflns_number_total             2894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3094sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1567.26(11)
_cod_database_code               2020096
_cod_database_fobs_code          2020096
_shelxl_version_number           2.014