Crystal structure of 1-[(4-methylbenzene)sulfonyl]pyrrolidine
Stenfors, Brock A.; Staples, Richard J.; Biros, Shannon M.; Ngassa, Felix N.; Acta Crystallographica Section E 76 (2020) 452–455; doi:10.1107/S205698902000208X

data_2243301
_publ_section_title
;
 Crystal structure of 1-[(4-methylbenzene)sulfonyl]pyrrolidine
;
_journal_coeditor_code           WM5540
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              452
_journal_page_last               455
_journal_paper_doi               10.1107/S205698902000208X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C11 H15 N O2 S'
_chemical_formula_moiety         'C11 H15 N O2 S'
_chemical_formula_sum            'C11 H15 N O2 S'
_chemical_formula_weight         225.30
_chemical_name_common
;
<i>N</i>,<i>N</i>-(Butane-1,4-diyl)-4-methylbenzenesulfonamide
;
_chemical_name_systematic
;
1-[(4-Methylbenzene)sulfonyl]pyrrolidine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2905.3
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                77.8760(10)
_cell_angle_beta                 86.1320(10)
_cell_angle_gamma                69.6820(10)
_cell_formula_units_Z            2
_cell_length_a                   7.53470(10)
_cell_length_b                   8.25810(10)
_cell_length_c                   9.61570(10)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.168
_cell_measurement_theta_min      4.704
_cell_volume                     548.560(12)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009; Bourhis <i>et al.</i>,
2015)
;
_computing_publication_material
;
CrystalMaker (Palmer, 2007)
;
_computing_structure_refinement
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009; Bourhis <i>et al.</i>,
2015)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      172.99
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7120
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.287
_diffrn_reflns_theta_min         4.704
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.461
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.2666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                1715
_reflns_number_total             1944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5540sup1.cif
_cod_data_source_block           I
_cod_database_code               2243301
_cod_database_fobs_code          2243301
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.906
_shelx_hkl_checksum              48148
_shelx_res_checksum              51931