9-Benzyl-7-[(<i>E</i>)-2-butenyl]-2,3-dihydro-6-hydroxy-1,3-dimethylpyrimido[2,1-<i>f</i>]purine-4,8(1<i>H</i>,9<i>H</i>)-dione
Das, A. K.; Dutta, M.; Mazumdar, S. K.; Mazumdar, B.; Mukhopadhyay, A.; Talapatra, S. K.; Acta Crystallographica Section C 52 (1996) 2076–2078; doi:10.1107/S0108270196002946

data_2005217
_publ_section_title
9-Benzyl-7-[(<i>E</i>)-2-butenyl]-2,3-dihydro-6-hydroxy-1,3-dimethylpyrimido[2,1-<i>f</i>]purine-4,8(1<i>H</i>,9<i>H</i>)-dione
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2076
_journal_page_last               2078
_journal_paper_doi               10.1107/S0108270196002946
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H23 N5 O3'
_chemical_formula_sum            'C21 H23 N5 O3'
_chemical_formula_weight         393.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 92.10(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.754(1)
_cell_length_b                   19.290(1)
_cell_length_c                   13.205(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      61
_cell_measurement_theta_min      58
_cell_volume                     4010.2(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN78 (Main et al., 1978)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6585
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.98
_refine_ls_number_parameters     681
_refine_ls_number_reflns         4425
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.29
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          4425
_reflns_number_total             5950
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bm1044.cif
_cod_data_source_block           bm1044a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005217