6-Chloro-4-(dimethylaminomethyleneamino)-2-(methylsulfanyl)pyrimidine
Torre, José M. de la; Cobo, Justo; Nogueras, Manuel; Low, John Nicolson; Acta Crystallographica Section E 62 (2006) o3910–o3911; doi:10.1107/S1600536806032004

data_2210364
_publ_section_title
;
 6-Chloro-4-(dimethylaminomethyleneamino)-2-(methylsulfanyl)pyrimidine
;
_journal_coeditor_code           OM2046
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3910
_journal_page_last               o3911
_journal_paper_doi               10.1107/S1600536806032004
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H11 Cl N4 S'
_chemical_formula_moiety         'C8 H11 Cl N4 S'
_chemical_formula_sum            'C8 H11 Cl N4 S'
_chemical_formula_weight         230.72
_chemical_name_common
N'-[6-chloro-2-(methylsulfanyl)-4-pyrimidinyl]-N,N-dimethyliminoformamide
_chemical_name_systematic
;
6-Chloro-4-(dimethylaminomethyleneamino)-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                111.973(2)
_cell_angle_beta                 91.661(2)
_cell_angle_gamma                114.566(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4817(2)
_cell_length_b                   8.5739(2)
_cell_length_c                   9.818(3)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      4.17
_cell_volume                     518.31(16)
_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    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97  and WordPerfect macro 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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12192
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0456P)^2^+0.5109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                2015
_reflns_number_total             2378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2046.cif
_cod_data_source_block           I
_cod_original_cell_volume        518.31(15)
_cod_database_code               2210364
_cod_database_fobs_code          2210364