<i>N</i>-(1-Benzenesulfonyl-4-acetylpyrrol-3-yl)acetamide
Grossie, David A; Ketcha, Daniel; Johyne P. Brooke; Scott A. Jones; Jonathan G. Grieb; Acta Crystallographica Section E 57 (2001) o778–o780; doi:10.1107/S160053680101131X

data_2200470
_publ_section_title
;
 <i>N</i>-(1-Benzenesulfonyl-4-acetylpyrrol-3-yl)acetamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o778
_journal_page_last               o780
_journal_paper_doi               10.1107/S160053680101131X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H14 N2 O4 S'
_chemical_formula_moiety         'C14 H14 N2 O4 S'
_chemical_formula_sum            'C14 H14 N2 O4 S'
_chemical_formula_weight         306.34
_chemical_name_common
;
N-(1-Benzenesulfonyl-4-acetylpyrrol-3-yl)acetamide
;
_chemical_name_systematic
;
N-(1-Benzenesulfonyl-4-acetylpyrrol-3-yl)acetamide
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.683(3)
_cell_length_b                   15.159(6)
_cell_length_c                   11.151(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13.91
_cell_measurement_theta_min      4.69
_cell_volume                     1467.5(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD (McArdle, 1995)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'OSCAIL (McArdle, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0139
_diffrn_reflns_av_sigmaI/netI    .0254
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4709
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             640
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .40
_refine_diff_density_max         .311
_refine_diff_density_min         -.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          .0714
_refine_ls_R_factor_gt           .0592
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1082P)^2^+0.1541P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1817
_reflns_number_gt                3261
_reflns_number_total             4277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200470
_cod_database_fobs_code          2200470