1-[(Cyclohexylidene)amino]-3-(prop-2-en-1-yl)thiourea
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Albayati, Mustafa R.; Acta Crystallographica Section E 70 (2014) o827–o828; doi:10.1107/S1600536814014834

data_2239695
_publ_section_title
;
 1-[(Cyclohexylidene)amino]-3-(prop-2-en-1-yl)thiourea
;
_journal_coeditor_code           GK2613
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o827
_journal_page_last               o828
_journal_paper_doi               10.1107/S1600536814014834
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H17 N3 S'
_chemical_formula_moiety         'C10 H17 N3 S'
_chemical_formula_sum            'C10 H17 N3 S'
_chemical_formula_weight         211.32
_chemical_name_systematic
;
1-[(Cyclohexylidene)amino]-3-(prop-2-en-1-yl)thiourea
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                77.864(3)
_cell_angle_beta                 82.777(3)
_cell_angle_gamma                74.879(3)
_cell_formula_units_Z            6
_cell_length_a                   8.4772(15)
_cell_length_b                   11.180(2)
_cell_length_c                   19.766(4)
_cell_measurement_reflns_used    9052
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.36
_cell_volume                     1763.1(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2013)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2013)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL2014</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31443
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8701
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0718
_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^)+(0.1110P)^2^+0.3498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                5402
_reflns_number_total             8701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2613sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1763.0(5)
_cod_database_code               2239695
_cod_database_fobs_code          2239695
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              48900
_shelx_res_checksum              21951
_shelxl_version_number           2.014