Crystal structure of <i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-aminocyclohexyl]-2,4,6-trimethylbenzenesulfonamide
Ngassa, Felix N.; Biros, Shannon M.; Staples, Richard J.; Acta Crystallographica Section E 71 (2015) 1521–1524; doi:10.1107/S205698901502191X

data_2241352
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-aminocyclohexyl]-2,4,6-trimethylbenzenesulfonamide
;
_journal_coeditor_code           GK2646
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1521
_journal_page_last               1524
_journal_paper_doi               10.1107/S205698901502191X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H24 N2 O2 S'
_chemical_formula_moiety         'C15 H24 N2 O2 S'
_chemical_formula_sum            'C15 H24 N2 O2 S'
_chemical_formula_weight         296.42
_chemical_name_systematic
<i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Aminocyclohexyl]-2,4,6-trimethylbenzenesulfonamide
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.07.16 svn.r3199 for OlexSys, GUI svn.r5069)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5215(4)
_cell_length_b                   10.0202(6)
_cell_length_c                   23.3660(15)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.320
_cell_measurement_theta_min      2.212
_cell_volume                     1526.89(16)
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25587
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         1.743
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.209
_refine_ls_abs_structure_details
;
Flack parameter <i>x</i> determined using 1098 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0313P)^2^+0.5049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                2667
_reflns_number_total             2799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gk2646sup1.cif
_cod_data_source_block           I
_cod_database_code               2241352
_cod_database_fobs_code          2241352
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2.014