3-Hydroxy-4-nitrophenyl 4-toluenesulfonate
Xiu-Jie Ji; Chun-Bao Li; Chao Liu; Acta Crystallographica Section E 62 (2006) o753–o754; doi:10.1107/S1600536806002406

data_2208088
_publ_section_title
;
 3-Hydroxy-4-nitrophenyl 4-toluenesulfonate
;
_journal_coeditor_code           HK6079
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o753
_journal_page_last               o754
_journal_paper_doi               10.1107/S1600536806002406
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H11 N O6 S'
_chemical_formula_moiety         'C13 H11 N O6 S'
_chemical_formula_sum            'C13 H11 N O6 S'
_chemical_formula_weight         309.30
_chemical_melting_point          361
_chemical_name_systematic
;
3-Hydroxy-4-nitrophenyl 4-toluenesulfonate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.2331(9)
_cell_length_b                   16.000(2)
_cell_length_c                   27.741(4)
_cell_measurement_reflns_used    3444
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.55
_cell_volume                     2766.6(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14390
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9693
_exptl_absorpt_correction_T_min  0.9352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.8662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                1547
_reflns_number_total             2830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6079.cif
_cod_data_source_block           I
_cod_database_code               2208088
_cod_database_fobs_code          2208088