4-Ammonio-5-methoxy-2-methylbenzenesulfonate
Kennedy, Alan R.; Silva de Moraes, Lygia; IUCrData 1 (2016) x161778–; doi:10.1107/S2414314616017788

data_1544525
_publ_section_title
;
 4-Ammonio-5-methoxy-2-methylbenzenesulfonate
;
_journal_coeditor_code           SU4094
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161778
_journal_paper_doi               10.1107/S2414314616017788
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'N H4 +, C8 H7 O4 S -'
_chemical_formula_moiety         'H4 N +, C8 H7 O4 S -'
_chemical_formula_sum            'C8 H11 N O4 S'
_chemical_formula_weight         217.24
_chemical_name_systematic        4-Azaniumyl-5-methoxy-2-methylbenzenesulfonate
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.039(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0644(3)
_cell_length_b                   6.9410(2)
_cell_length_c                   8.6192(3)
_cell_measurement_reflns_used    3052
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      3.82
_cell_volume                     465.94(3)
_computing_cell_refinement
;
Crysalis PRO (Agilent, 2014)
;
_computing_data_collection
;
Crysalis PRO (Agilent, 2014)
;
_computing_data_reduction
;
Crysalis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.897
_diffrn_reflns_theta_min         3.084
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0421P)^2^+0.2128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                1101
_reflns_number_total             1187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4094sup1.cif
_cod_data_source_block           I
_cod_database_code               1544525
_cod_database_fobs_code          1544525
_shelx_hkl_checksum              62778
_shelx_res_checksum              88287