Stereoselective Synthesis and Conformational Study of Novel 2',3'-Didehydro-2',3'-dideoxy-4'-selenonucleosides
Dilip K. Tosh; Won Jun Choi; Hea Ok Kim; Yoonji Lee; Shantanu Pal; Xiyan Hou; Jungwon Choi; Sun Choi; Lak Shin Jeong; Journal of Organic Chemistry 73 (2008) 4259–4262; doi:10.1021/jo8003277

data_4023442
_publ_contact_author             'Jungwon Choi'
_publ_contact_author_email       jwchoi@suwon.ac.kr
_publ_section_title
;
 Stereoselective Synthesis and Conformational Study of Novel
 2',3'-Didehydro-2',3'-dideoxy-4'-selenonucleosides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4259
_journal_page_last               4262
_journal_paper_doi               10.1021/jo8003277
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_sum            'C10 H12 N2 O3 Se'
_chemical_formula_weight         287.18
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-01-28T17:06:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2008-01-28 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0830(4)
_cell_length_b                   9.1860(4)
_cell_length_c                   14.8770(6)
_cell_measurement_temperature    290(1)
_cell_volume                     1104.62(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-axis Rapid'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10691
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.393
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.27
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.245
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.3163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1982
_reflns_number_total             2511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8003277-File001.cif
_cod_data_source_block           set1
_cod_database_code               4023442