(2<i>S</i>,3<i>S</i>)- and (2<i>R</i>,3<i>S</i>)-2-[2-(benzyloxy)ethyl]-3-(6-chloro-9<i>H</i>-purin-9-yl)oxolane
George Balayiannis; Ioannis Argiris; Dionissios Papaioannou; Constantin Kavounis; Acta Crystallographica Section C 55 (1999) 1005–1008; doi:10.1107/S0108270199002784

data_2008574
_publ_section_title
;(2<i>S</i>,3<i>S</i>)- and
 (2<i>R</i>,3<i>S</i>)-2-[2-(benzyloxy)ethyl]-3-(6-chloro-9<i>H</i>-purin-9-yl)oxolane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1005
_journal_page_last               1008
_journal_paper_doi               10.1107/S0108270199002784
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C18 H19 Cl N4 O2'
_chemical_formula_sum            'C18 H19 Cl N4 O2'
_chemical_formula_weight         358.82
_chemical_name_systematic
;
(2S,3S)-2-[2-(benzyloxy)ethyl]-3-(6-chloro-9H-purin-9-yl)oxolane
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.7541(13)
_cell_length_b                   14.4655(19)
_cell_length_c                   31.108(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.3
_cell_measurement_theta_min      5.3
_cell_volume                     3489.3(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'PLATON (Spek,1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.495
_diffrn_measured_fraction_theta_max 0.495
_diffrn_measurement_device_type
;
Philips PW1100 diffractometer (updated by Stoe)
;
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2820
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        4.8
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w = 1/[\s^2^(Fo^2^)+(0.0614P)^2^+1.6665P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                1993
_reflns_number_total             2820
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1035.cif
_cod_data_source_block           2a
_cod_original_cell_volume        3489.3(10)
_cod_database_code               2008574