A second monoclinic polymorph of 6-amino-1,3-dimethyl-5-[(<i>E</i>)-2-(methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
Booysen, Irvin; Muhammed, Ismail; Soares, Anna; Gerber, Thomas; Hosten, Eric; Betz, Richard; Acta Crystallographica Section E 67 (2011) o2025–o2026; doi:10.1107/S1600536811027322

data_2231038
_publ_section_title
;
 A second monoclinic polymorph of
 6-amino-1,3-dimethyl-5-[(<i>E</i>)-2-(methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_journal_coeditor_code           CI5192
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2025
_journal_page_last               o2026
_journal_paper_doi               10.1107/S1600536811027322
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H16 N4 O2 S'
_chemical_formula_moiety         'C14 H16 N4 O2 S'
_chemical_formula_sum            'C14 H16 N4 O2 S'
_chemical_formula_weight         304.37
_chemical_name_systematic
;
6-amino-1,3-dimethyl-5-[(<i>E</i>)-2-
(methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5230(2)
_cell_length_b                   13.8520(3)
_cell_length_c                   7.51800(10)
_cell_measurement_reflns_used    9061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.07
_cell_volume                     1382.08(4)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13030
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.5901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3112
_reflns_number_total             3420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5192.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231038
_cod_database_fobs_code          2231038