A non-natural dinucleotide containing an isomeric <small>L</small>-related deoxynucleoside: dinucleotide inhibitors of anti-HIV integrase activity
M. Gary Newton; Charles F. Campana; Guo-Chen Chi; Doowon Lee; Zhi-Jie Liu; Vasu Nair; James Phillips; John P. Rose; B.-C. Wang; Acta Crystallographica Section C 61 (2005) o518–o520; doi:10.1107/S0108270105019037

data_2015018
_publ_section_title
;
 A non-natural dinucleotide containing an isomeric
 <small>L</small>-related deoxynucleoside: dinucleotide inhibitors of
 anti-HIV integrase activity
;
_journal_coeditor_code           HJ1051
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o518
_journal_page_last               o520
_journal_paper_doi               10.1107/S0108270105019037
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H26 N8 O13 P2 , 6.5H2 O'
_chemical_formula_moiety         'C19 H26 N8 O13 P2 , 6.5H2 O'
_chemical_formula_sum            'C19 H39 N8 O19.5 P2'
_chemical_formula_weight         753.52
_chemical_name_common            pIsodApC
_chemical_name_systematic
;
4-amino-1-(6-O-{[2-(6-aminopurin-9-yl)-6-O-hydroxy(oxido)phosphoryl-1,2,5-
trideoxy-3-furanosyl]oxidophosphoryl}-1,5-dideoxy-1-furanosyl)pyrimidin-
2(1H)-one 6.5 hydrate
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   12.566(5)
_cell_length_b                   12.566(5)
_cell_length_c                   38.708(5)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      2
_cell_volume                     6112(4)
_computing_cell_refinement       PROTEUM
_computing_data_collection
'PROTEUM (Bruker, 2003); loop mounted and flash frozen (Hope, 1988)'
_computing_data_reduction        'PROTEUM and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    'SHELXTL and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Rigaku/MSC HiRes2 confocal optics'
_diffrn_radiation_source         'Rigaku FR-D rotating anode generator'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23451
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.0
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.7338
_exptl_absorpt_correction_T_min  0.5132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.494
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0609P)^2^+10.5537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                5266
_reflns_number_total             5272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P41 21 2'
_cod_database_code               2015018
_cod_database_fobs_code          2015018