(2<i>S</i>)-2-[(1<i>R</i>)-1-Iodoethyl]-1-(4-methylphenylsulfonyl)pyrrolidine
Kakuda, Hiroko; Shiro, Motoo; Acta Crystallographica Section E 61 (2005) o3964–o3965; doi:10.1107/S1600536805035038

data_2207415
_publ_section_title
(2<i>S</i>)-2-[(1<i>R</i>)-1-Iodoethyl]-1-(4-methylphenylsulfonyl)pyrrolidine
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3964
_journal_page_last               o3965
_journal_paper_doi               10.1107/S1600536805035038
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H18 I N O2 S '
_chemical_formula_moiety         'C13 H18 I N O2 S '
_chemical_formula_sum            'C13 H18 I N O2 S'
_chemical_formula_weight         379.26
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.2297(4)
_cell_length_b                   12.2538(8)
_cell_length_c                   19.3613(13)
_cell_measurement_reflns_used    16475
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.6
_cell_volume                     1477.99(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2005)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.099
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17233
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.300
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.47
_refine_diff_density_min         -0.75
_refine_ls_abs_structure_details 'Flack (1983), 1110 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.014(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2702
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2426
_reflns_number_total             2702
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ac6213.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H18 I N O2 S '
_cod_database_code               2207415
_cod_database_fobs_code          2207415