Crystal structure of 3-[(<i>E</i>)-(2-hydroxy-3-methoxybenzylidene)amino]-1-methyl-1-phenylthiourea
Gangadharan, Rajeswari; Muralisankar, Mathiyan; Sreekanth, Anandaram; Rahman, Abdullakutty Anees; Sethusankar, K.; Acta Crystallographica Section E 72 (2016) 608–611; doi:10.1107/S2056989016005326

data_2241634
_publ_section_title
;
 Crystal structure of
 3-[(<i>E</i>)-(2-hydroxy-3-methoxybenzylidene)amino]-1-methyl-1-phenylthiourea
;
_journal_coeditor_code           IS5446
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              608
_journal_page_last               611
_journal_paper_doi               10.1107/S2056989016005326
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C16 H17 N3 O2 S'
_chemical_formula_moiety         'C16 H17 N3 O2 S'
_chemical_formula_sum            'C16 H17 N3 O2 S'
_chemical_formula_weight         315.39
_chemical_name_systematic
;
3-[(<i>E</i>)-(2-Hydroxy-3-methoxybenzylidene)amino]-1-methyl-1-\
phenylthiourea
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.8390(10)
_cell_angle_beta                 76.5330(9)
_cell_angle_gamma                70.8750(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6869(2)
_cell_length_b                   12.6140(2)
_cell_length_c                   14.7498(3)
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      1.44
_cell_volume                     1638.19(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)'
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24246
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.9309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.4596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5047
_reflns_number_total             6781
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            is5446sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1638.19(5)
_cod_database_code               2241634
_cod_database_fobs_code          2241634