(<i>S</i>)-1-(Benzylselanyl)-3-phenylpropan-2-amine
Prabhu Kumar, K. M.; Palakshamurthy, B. S.; Jasinski, J. P.; Butcher, R. J.; Raghavendra Kumar, P.; IUCrData 4 (2019) x191029–; doi:10.1107/S2414314619010290

data_1552132
_publ_section_title
;
 (<i>S</i>)-1-(Benzylselanyl)-3-phenylpropan-2-amine
;
_journal_coeditor_code           HB4305
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x191029
_journal_paper_doi               10.1107/S2414314619010290
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C16 H19 N Se'
_chemical_formula_moiety         'C16 H19 N Se'
_chemical_formula_sum            'C16 H19 N Se'
_chemical_formula_weight         304.28
_chemical_melting_point          498
_chemical_name_systematic
;
(<i>S</i>)-1-(Benzylselanyl)-3-phenylpropan-2-amine
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7670(3)
_cell_length_b                   8.1908(3)
_cell_length_c                   31.6737(9)
_cell_measurement_reflns_used    2501
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      71.8
_cell_measurement_theta_min      1
_cell_volume                     1496.15(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            9030
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.764
_diffrn_reflns_theta_min         5.579
_diffrn_source                   'Cu K\a'
_diffrn_standards_number         2501
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.454
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 861 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.015(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0469
_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^+0.2035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2501
_reflns_number_total             2848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4305sup1.cif
_cod_data_source_block           I
_cod_database_code               1552132
_cod_database_fobs_code          1552132
_shelx_hkl_checksum              73577
_shelx_res_checksum              47427