4-Amino-6-(2,2-diethoxyethoxy)-2-(methylsulfanyl)pyrimidine
Quijano, Maria Luisa; Cobo, Justo; Nogueras, Manuel; Low, John Nicolson; Acta Crystallographica Section E 62 (2006) o3142–o3144; doi:10.1107/S1600536806024536

data_2209926
_publ_section_title
;
 4-Amino-6-(2,2-diethoxyethoxy)-2-(methylsulfanyl)pyrimidine
;
_journal_coeditor_code           LH2112
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3142
_journal_page_last               o3144
_journal_paper_doi               10.1107/S1600536806024536
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H19 N3 O3 S'
_chemical_formula_moiety         'C11 H19 N3 O3 S'
_chemical_formula_sum            'C11 H19 N3 O3 S'
_chemical_formula_weight         273.35
_chemical_melting_point          438
_chemical_name_systematic
;
4-amino-6-(2,2-diethoxyethoxy)-2-(methylsulfanyl)pyrimidine
;
_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
_cell_angle_alpha                81.197(9)
_cell_angle_beta                 82.390(7)
_cell_angle_gamma                78.817(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2280(8)
_cell_length_b                   9.6360(9)
_cell_length_c                   10.0850(10)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      5.05
_cell_volume                     677.12(12)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Bruker--Nonius, 2004)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'Thick-slice \p and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_sigmaI/netI    0.1883
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10168
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.05
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(EvalCCD; Duisenberg <i>et al.</i>,  2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2411
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+1.0232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                1200
_reflns_number_total             3000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2112.cif
_cod_data_source_block           I
_cod_database_code               2209926
_cod_database_fobs_code          2209926