Crystal structures of (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-(1-phenylethylideneamino)-1,6-dihydropyrimidine-5-carbonitrile and (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethylideneamino]-1,6-dihydropyrimidine-5-carbonitrile
Mohamed-Ezzat, Reham A.; Elgemeie, Galal H.; Jones, Peter G.; Acta Crystallographica Section E 77 (2021) 547–550; doi:10.1107/S2056989021004126

data_2243814
_publ_section_title
;
 Crystal structures of
 (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-(1-phenylethylideneamino)-1,6-dihydropyrimidine-5-carbonitrile
 and
 (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethylideneamino]-1,6-dihydropyrimidine-5-carbonitrile
;
_journal_coeditor_code           JY2007
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              547
_journal_page_last               550
_journal_paper_doi               10.1107/S2056989021004126
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C13 H12 N6 O S'
_chemical_formula_moiety         'C13 H12 N6 O S'
_chemical_formula_sum            'C13 H12 N6 O S'
_chemical_formula_weight         300.35
_chemical_name_systematic
(<i>E</i>)-2-Amino-4-methylsulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethylideneamino]-1,6-dihydropyrimidine-5-carbonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.401(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4774(5)
_cell_length_b                   7.6797(3)
_cell_length_c                   14.2755(6)
_cell_measurement_reflns_used    27720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.2730
_cell_measurement_theta_min      3.8480
_cell_volume                     1366.05(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54131
_diffrn_reflns_theta_full        77.000
_diffrn_reflns_theta_max         77.622
_diffrn_reflns_theta_min         3.840
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.8192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2813
_reflns_number_total             2905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2007sup1.cif
_cod_data_source_block           3b
_cod_original_cell_volume        1366.04(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243814
_cod_database_fobs_code          2243814
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              91983
_shelx_res_checksum              37932