Structure of 2-(1-acetoxy-2-fluoropropyl)-<i>N</i>-<i>tert</i>-butylbenzenesulfonamide
Kim, M.-J.; Lee, Y.-B.; Kim, D.-W.; Lim, S.-S.; Lee, J.-H.; Ryu, B.-Y.; Suh, I.-H.; Acta Crystallographica Section C 50 (1994) 103–106; doi:10.1107/S0108270193005372

data_2009389
_publ_section_title
;
 Structure of
 2-(1-acetoxy-2-fluoropropyl)-<i>N</i>-<i>tert</i>-butylbenzenesulfonamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              103
_journal_page_last               106
_journal_paper_doi               10.1107/S0108270193005372
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H22 F N O4 S'
_chemical_formula_weight         331.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 106.51(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.693(6)
_cell_length_b                   14.731(15)
_cell_length_c                   8.737(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1690(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2549
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      1.3
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.349
_refine_ls_goodness_of_fit_obs   3.5233
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2337
_refine_ls_R_factor_obs          0.0598
_refine_ls_shift/esd_max         0.076
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00034F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          2337
_reflns_number_total             2549
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hl1027.cif
_cod_data_source_block           hl1027_stucture_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00034F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.00034F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1690.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C15 H22 F1 N1 O4 S1'
_cod_database_code               2009389