Ethyl 2-[<i>N</i>-(<i>tert</i>-butylsulfinyl)carbamoyl]benzoate
Honraedt, Aurelien; Ladeira, Sonia; Berranger, Thierry; Gras, Emmanuel; Acta Crystallographica Section E 67 (2011) o3350–; doi:10.1107/S1600536811047027

data_2232786
_publ_section_title
;
 Ethyl 2-[<i>N</i>-(<i>tert</i>-butylsulfinyl)carbamoyl]benzoate
;
_journal_coeditor_code           IM2332
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3350
_journal_paper_doi               10.1107/S1600536811047027
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H19 N O4 S'
_chemical_formula_moiety         'C14 H19 N O4 S'
_chemical_formula_sum            'C14 H19 N O4 S'
_chemical_formula_weight         297.37
_chemical_name_systematic
;
Ethyl 2-[<i>N</i>-(<i>tert</i>-butylsulfinyl)carbamoyl]benzoate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 120.091(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7881(3)
_cell_length_b                   9.0056(2)
_cell_length_c                   16.3296(4)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.0363
_cell_measurement_theta_min      2.8744
_cell_volume                     1499.90(7)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford-Diffraction Gemini'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15187
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.2576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2334
_reflns_number_total             2744
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            im2332.cif
_cod_data_source_block           I
_cod_original_cell_volume        1499.91(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232786
_cod_database_fobs_code          2232786