Crystal structure of (2<i>R</i>)-1-[(methylsulfonyl)oxy]propan-2-aminium chloride: a chiral molecular salt
Rajegowda, H. R.; Palakshamurthy, B. S.; Lokanath, N. K.; Naveen, S.; Raghavendra Kumar, P.; Acta Crystallographica Section E 71 (2015) o733–o734; doi:10.1107/S2056989015015972

data_2241117
_publ_section_title
;
 Crystal structure of (2<i>R</i>)-1-[(methylsulfonyl)oxy]propan-2-aminium
 chloride: a chiral molecular salt
;
_journal_coeditor_code           TK5365
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o733
_journal_page_last               o734
_journal_paper_doi               10.1107/S2056989015015972
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C4 H12 Cl N O3 S +, Cl -'
_chemical_formula_moiety         'C4 H12 Cl N O3 S +, Cl -'
_chemical_formula_sum            'C4 H12 Cl N O3 S'
_chemical_formula_weight         189.66
_chemical_melting_point          354
_chemical_name_common
;
(2<i>R</i>)-1-[(Methylsulfonyl)oxy]propan-2-aminium chloride
;
_chemical_name_systematic
;
(2<i>R</i>)-2-Azaniumylpropyl methanesulfonate chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.5340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.40120(10)
_cell_length_b                   8.2178(2)
_cell_length_c                   10.2713(2)
_cell_measurement_reflns_used    830
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.7
_cell_measurement_theta_min      4.3
_cell_volume                     454.475(16)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2014)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 2.01
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2476
_diffrn_reflns_theta_full        64.685
_diffrn_reflns_theta_max         64.685
_diffrn_reflns_theta_min         4.318
_diffrn_standards_number         1385
_exptl_absorpt_coefficient_mu    5.572
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       prism
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.416
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       0.120(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2014)
;
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1387
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0448P)^2^+0.0553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                1385
_reflns_number_total             1387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5365sup1.cif
_cod_data_source_block           I
_cod_database_code               2241117
_cod_database_fobs_code          2241117
_shelx_estimated_absorpt_t_min   0.348
_shelx_estimated_absorpt_t_max   0.469
_shelx_hkl_checksum              88251
_shelx_res_checksum              85685