3-Methyl-1-{(<i>E</i>)-[1-(4-methylpyridin-2-yl)ethylidene]amino}thiourea: crystal structure and Hirshfeld surface analysis
Lai, Lee Chin; Rahman, Che Nursarah Binti Che Abdul; Tahir, M. Ibrahim M.; Ravoof, Thahira B. S. A.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 74 (2018) 256–260; doi:10.1107/S2056989018001305

data_2242362
_publ_section_title
;
 3-Methyl-1-{(<i>E</i>)-[1-(4-methylpyridin-2-yl)ethylidene]amino}thiourea:
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7729
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              256
_journal_page_last               260
_journal_paper_doi               10.1107/S2056989018001305
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C10 H14 N4 S'
_chemical_formula_moiety         'C10 H14 N4 S'
_chemical_formula_sum            'C10 H14 N4 S'
_chemical_formula_weight         222.31
_chemical_name_systematic
;
3-Methyl-1-{(<i>E</i>)-[1-(4-methylpyridin-2-yl)ethylidene]amino}thiourea
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.391(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8108(3)
_cell_length_b                   14.9044(4)
_cell_length_c                   9.3583(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.2024
_cell_measurement_theta_min      2.9625
_cell_volume                     1127.93(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Gemini E'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'Enhance X-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21767
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         71.338
_diffrn_reflns_theta_min         5.470
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2184
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0630P)^2^+0.4965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                1995
_reflns_number_total             2184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7729sup1.cif
_cod_data_source_block           I
_cod_database_code               2242362
_cod_database_fobs_code          2242362
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.933
_shelx_hkl_checksum              927
_shelx_res_checksum              27378