Substituent position effect on the crystal structures of <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives
Sevinçek, Resul; Barut Celepci, Duygu; Köktaş Koca, Serap; Akgül, Özlem; Aygün, Muittin; Acta Crystallographica Section C 74 (2018) 31–36; doi:10.1107/S2053229617017442

data_2020982
_publ_section_title
;
 Substituent position effect on the crystal structures of
 <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              31
_journal_page_last               36
_journal_paper_doi               10.1107/S2053229617017442
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C16 H13 N3 O6 S'
_chemical_formula_moiety         'C16 H13 N3 O6 S'
_chemical_formula_sum            'C16 H13 N3 O6 S'
_chemical_formula_weight         375.35
_chemical_name_systematic
;
<i>N</i>-(4-Nitrophenyl)-2-phthalimidoethanesulfonamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                100.106(11)
_cell_angle_beta                 104.043(10)
_cell_angle_gamma                102.278(9)
_cell_formula_units_Z            2
_cell_length_a                   7.1547(6)
_cell_length_b                   10.4322(13)
_cell_length_c                   11.8228(16)
_cell_measurement_reflns_used    2023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0590
_cell_measurement_theta_min      3.7720
_cell_volume                     812.14(18)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6276
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_min         3.063
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions
derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0451P)^2^+0.0498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                2626
_reflns_number_total             3661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3251sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        812.13(18)
_cod_database_code               2020982