Synthesis and absolute structure of (R)-2-(benzylselanyl)-1-phenylethanaminium hydrogen sulfate monohydrate: crystal structure and Hirshfeld surface analyses
Rajegowda, H. R.; Suchetan, P. A.; Butcher, R. J.; Raghavendra Kumar, P.; Acta Crystallographica Section E Crystallographic Communications 77 (2021) –; doi:10.1107/S2056989021010409

data_2022483
_publ_section_title
;
 Synthesis and absolute structure of
 (R)-2-(benzylselanyl)-1-phenylethanaminium hydrogen sulfate monohydrate:
 crystal structure and Hirshfeld surface analyses
;
_journal_coeditor_code           YY2003
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989021010409
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C15 H18 N Se +, H S O4 -, H2 O1'
_chemical_formula_moiety         'C15 H18 N Se +, H O4 S -, H2 O1'
_chemical_formula_sum            'C15 H21 N O5 S Se'
_chemical_formula_weight         406.35
_chemical_name_systematic
;
(<i>R</i>)-2-(Benzylselanyl)-1-phenylethanaminium hydrogen sulfate
monohydrate
;
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90.261(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4266(4)
_cell_length_b                   6.0539(2)
_cell_length_c                   14.2168(7)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     897.38(6)
_computing_cell_refinement
;
APEX2 and SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2016/4</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2016/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4255
_diffrn_reflns_theta_full        27.458
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         2.417
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       Prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.477
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 665 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0556P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2624
_reflns_number_total             3088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yy2003sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022483
_shelx_hkl_checksum              68755
_shelx_res_checksum              85992
_cod_database_fobs_code 2022483