<i>N</i>-(2-Hydroxy-5-nitrophenyl)methanesulfonamide ethanol monosolvate
Li, Hong-Ming; Cai, Zhi-Qiang; Li, Yi-Liang; Zhang, Shi-Yu; Acta Crystallographica Section E 67 (2011) o1383–; doi:10.1107/S1600536811017090

data_2230315
_publ_section_title
;
 <i>N</i>-(2-Hydroxy-5-nitrophenyl)methanesulfonamide ethanol
 monosolvate
;
_journal_coeditor_code           FL2343
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1383
_journal_paper_doi               10.1107/S1600536811017090
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H8 N2 O5 S, C2 H6 O'
_chemical_formula_moiety         'C7 H8 N2 O5 S, C2 H6 O'
_chemical_formula_sum            'C9 H14 N2 O6 S'
_chemical_formula_weight         278.28
_chemical_name_systematic
;
<i>N</i>-(2-Hydroxy-5-nitrophenyl)methanesulfonamide ethanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.459(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.709(3)
_cell_length_b                   8.8521(18)
_cell_length_c                   12.439(3)
_cell_measurement_reflns_used    4097
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     1191.5(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku,1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku,1998)'
_computing_data_reduction        'RAPID-AUTO (Rigaku,1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12473
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.9434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2840
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                2091
_reflns_number_total             2840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fl2343.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2230315
_cod_database_fobs_code          2230315