<i>N</i>-Chlorosulfonyl-<small>L</small>-proline benzyl ester
Ibbett, A.J.; Watkin, D.J.; Jones, J.H.; Acta Crystallographica Section C 50 (1994) 1283–1284; doi:10.1107/S0108270193013733

data_2009962
_publ_section_title
;
 <i>N</i>-Chlorosulfonyl-<small>L</small>-proline benzyl ester
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1283
_journal_page_last               1284
_journal_paper_doi               10.1107/S0108270193013733
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H14 Cl N O4 S'
_chemical_formula_weight         303.8
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.6987(2)
_cell_length_b                   14.384(2)
_cell_length_c                   17.218(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      49.8
_cell_measurement_theta_min      35.4
_cell_volume                     1411.4(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2229
_diffrn_reflns_theta_max         72
_diffrn_standards_decay_%        '50% intensity decrease'
_diffrn_standards_interval_time  60
_diffrn_standards_number         '3 intensity and 3 orientation'
_exptl_absorpt_coefficient_mu    3.89
_exptl_absorpt_correction_T_max  1.354
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_description       needle-like
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       3.02E-4
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1090
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.402E-4
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
; Chebychev weighting scheme (15; Tukey & Prince),
w = [weight]x[1-(\DF/6\sF)^2^]^2^
;
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1090
_reflns_number_total             1608
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            he1006.cif
_cod_data_source_block           he1006_structure_1_of_1
_cod_original_cell_volume        1411
_cod_original_formula_sum        'C12 H14 Cl1 N1 O4 S1'
_cod_database_code               2009962