Synthesis of Selenoxo Peptides and Oligoselenoxo Peptides Employing LiAlHSeH
T. M. Vishwanatha; N. Narendra; Basab Chattopadhyay; Monika Mukherjee; Vommina V. Sureshbabu; Journal of Organic Chemistry 77 (2012) 2689–2702; doi:10.1021/jo2024703

data_4027065
_publ_section_title
;
 Synthesis of Selenoxo Peptides and Oligoselenoxo Peptides Employing
 LiAlHSeH
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2689
_journal_page_last               2702
_journal_paper_doi               10.1021/jo2024703
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C13 H17 N O2 Se'
_chemical_formula_sum            'C13 H17 N O2 Se'
_chemical_formula_weight         298.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-11-30 # Formatted by publCIF
;
_cell_angle_alpha                103.813(11)
_cell_angle_beta                 110.457(12)
_cell_angle_gamma                105.347(11)
_cell_formula_units_Z            2
_cell_length_a                   8.872(2)
_cell_length_b                   9.1920(19)
_cell_length_c                   10.178(2)
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.5
_cell_volume                     697.7(3)
_computing_cell_refinement       'Bruker SMART(Bruker, 2007)'
_computing_data_collection       'Bruker SMART(Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT(Bruker, 2007)'
_computing_molecular_graphics    'WinGX(Farrugia, 1999), CAMERON(Watkin,1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 2004 (Burla, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1900
_diffrn_reflns_av_sigmaI/netI    0.6070
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7893
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.2728
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1087
_reflns_number_total             2448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2024703_si_002.cif
_cod_data_source_block           p1bar
_cod_database_code               4027065