Synthesis of novel 5-amino-6-ethoxy-2-alkylpyrimidine-4-carbonitriles
Al-Azmi, Amal; Booth, Brian L.; Pritchard, Robin G.; Proença, Fernanda J. R. P.; Journal of the Chemical Society, Perkin Transactions 1  (2001) 485–; doi:10.1039/b009804n

data_7213462
_publ_section_title
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 Synthesis of novel 5-amino-6-ethoxy-2-alkylpyrimidine-4-carbonitriles
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_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              485
_journal_paper_doi               10.1039/b009804n
_journal_year                    2001
_chemical_formula_sum            'C16 H20 N8 O2'
_chemical_formula_weight         356.40
_chemical_name_systematic
;
?
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                78.86(2)
_cell_angle_beta                 89.33(2)
_cell_angle_gamma                69.04(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9484(10)
_cell_length_b                   10.087(2)
_cell_length_c                   11.163(2)
_cell_measurement_temperature    203(2)
_cell_volume                     921.4(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3461
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.351
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.344
_refine_ls_restrained_S_obs      1.351
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_obs          0.0789
_refine_ls_shift/esd_max         -0.047
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2497
_refine_ls_wR_factor_obs         0.1842
_reflns_number_observed          1797
_reflns_number_total             3232
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009804nsup1.cif
_cod_data_source_block           bb2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7213462