Methyl 5-chloro-2-{[(trifluoromethyl)sulfonyl]amino}benzoate
Kimura, Masaharu; Hourai, Shinji; Acta Crystallographica Section E 61 (2005) o3944–o3945; doi:10.1107/S1600536805034902

data_2207321
_publ_section_title
;
 Methyl 5-chloro-2-{[(trifluoromethyl)sulfonyl]amino}benzoate
;
_journal_coeditor_code           OB6590
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3944
_journal_page_last               o3945
_journal_paper_doi               10.1107/S1600536805034902
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H7 Cl F3 N O4 S'
_chemical_formula_moiety         'C9 H7 Cl F3 N O4 S'
_chemical_formula_sum            'C9 H7 Cl F3 N O4 S'
_chemical_formula_weight         317.67
_chemical_melting_point          356
_chemical_name_systematic
;
Methyl 5-chloro-2-(trifluoromethylsulfonamido)benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.212(9)
_cell_angle_beta                 85.470(10)
_cell_angle_gamma                88.939(6)
_cell_formula_units_Z            2
_cell_length_a                   5.341(2)
_cell_length_b                   9.8870(10)
_cell_length_c                   11.754(3)
_cell_measurement_reflns_used    3856
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      66.8
_cell_measurement_theta_min      3.8
_cell_volume                     616.5(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC & Rigaku, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9136
_diffrn_measured_fraction_theta_max 0.9136
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12598
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    4.837
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2073
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1063P)^2^+1.5441P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2840
_reflns_number_gt                1398
_reflns_number_total             2073
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6590.cif
_cod_data_source_block           I
_cod_database_code               2207321