2,3-Dihydro-6-hydroxy-1,3-dimethyl-7-propyl-9-(2-thienylmethyl)pyrimido[2,1-<i>f</i>]purine-4,8(1<i>H</i>,9<i>H</i>)-dione
Das, A. K.; Datta, M.; Mazumdar, S. K.; Bhaumik, G.; Mazumdar, B.; Talapatra, S. K.; Acta Crystallographica Section C 50 (1994) 952–954; doi:10.1107/S0108270193011461

data_2009771
_publ_section_title
2,3-Dihydro-6-hydroxy-1,3-dimethyl-7-propyl-9-(2-thienylmethyl)pyrimido[2,1-<i>f</i>]purine-4,8(1<i>H</i>,9<i>H</i>)-dione
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              952
_journal_page_last               954
_journal_paper_doi               10.1107/S0108270193011461
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H21 N5 O3 S'
_chemical_formula_weight         387.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 118.370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4260(10)
_cell_length_b                   16.0900(10)
_cell_length_c                   11.3590(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      61
_cell_measurement_theta_min      58
_cell_volume                     1837.5(3)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3105
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.77
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.03
_refine_ls_number_parameters     332
_refine_ls_number_reflns         2497
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         <0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          2497
_reflns_number_total             2707
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ha1059.cif
_cod_data_source_block           ha1059_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C18 H21 N5 O3 S1'
_cod_database_code               2009771