Nearly Centrosymmetric (<i>S</i>)-7-(2,6-Dichlorobenzyl)-8-(3-oxocyclopentyl)-1,3-dipropyl-7<i>H</i>-purine-2,6-dione
Bolte, M.; Acta Crystallographica Section C 52 (1996) 1985–1987; doi:10.1107/S0108270196002570

data_2005231
_publ_section_title
;Nearly Centrosymmetric
 (<i>S</i>)-7-(2,6-Dichlorobenzyl)-8-(3-oxocyclopentyl)-1,3-dipropyl-7<i>H</i>-purine-2,6-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1985
_journal_page_last               1987
_journal_paper_doi               10.1107/S0108270196002570
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H26 Cl2 N4 O3'
_chemical_formula_weight         477.38
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                74.19(3)
_cell_angle_beta                 88.31(2)
_cell_angle_gamma                85.65(2)
_cell_formula_units_Z            2
_cell_length_a                   8.814(1)
_cell_length_b                   10.329(2)
_cell_length_c                   13.248(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     1157.1(5)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'SHELXTL-Plus XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0087
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5057
_diffrn_reflns_theta_max         59.95
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.391
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.06(2)'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.128
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5055
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.177
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          0.0627
_refine_ls_shift/esd_max         0.062
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1391P)^2^ + 0.4212P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2054
_refine_ls_wR_factor_obs         0.1930
_reflns_number_observed          4930
_reflns_number_total             5057
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1077.cif
_cod_data_source_block           boen
_cod_database_code               2005231