2-{[(4-Methylphenyl)sulfonyl]amino}phenyl 4-methylbenzenesulfonate
Morgans, G. L.; Scalzullo, S. M.; Fernandes, M. A.; Michael, J. P.; van Otterlo, W. A. L.; Acta Crystallographica Section C 63 (2007) o309–o311; doi:10.1107/S0108270107015430

data_2015950
_publ_section_title
;
 2-{[(4-Methylphenyl)sulfonyl]amino}phenyl 4-methylbenzenesulfonate
;
_journal_coeditor_code           HJ3033
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o309
_journal_page_last               o311
_journal_paper_doi               10.1107/S0108270107015430
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H19 N O5 S2'
_chemical_formula_moiety         'C20 H19 N O5 S2'
_chemical_formula_sum            'C20 H19 N O5 S2'
_chemical_formula_weight         417.48
_chemical_name_systematic
;
2-{[(4-Methylphenyl)sulfonyl]amino}phenyl 4-methylbenzenesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.1730(10)
_cell_angle_beta                 76.6330(10)
_cell_angle_gamma                71.4420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7596(2)
_cell_length_b                   10.1025(2)
_cell_length_c                   10.7227(2)
_cell_measurement_reflns_used    9133
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.14
_cell_volume                     969.68(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and SCHAKAL99 (Keller, 1999)
;
_computing_publication_material
;
PLATON (Spek, 2003) and SHELXTL
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18642
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.6327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                4042
_reflns_number_total             4684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3033.cif
_cod_data_source_block           I
_cod_database_code               2015950
_cod_database_fobs_code          2015950