1-{(<i>E</i>)-[4-(4-Methoxyphenyl)butan-2-ylidene]amino}-3-methylthiourea
Tan, Ming-Yueh; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Crouse, Karen A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o1461–o1462; doi:10.1107/S160053681201611X

data_2234764
_publ_section_title
;
 1-{(<i>E</i>)-[4-(4-Methoxyphenyl)butan-2-ylidene]amino}-3-methylthiourea
;
_journal_coeditor_code           QM2063
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1461
_journal_page_last               o1462
_journal_paper_doi               10.1107/S160053681201611X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H19 N3 O S'
_chemical_formula_moiety         'C13 H19 N3 O S'
_chemical_formula_sum            'C13 H19 N3 O S'
_chemical_formula_weight         265.37
_chemical_name_systematic
;
1-{(<i>E</i>)-[4-(4-Methoxyphenyl)butan-2-ylidene]amino}-3-methylthiourea
;
_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                80.324(5)
_cell_angle_beta                 87.103(4)
_cell_angle_gamma                76.360(4)
_cell_formula_units_Z            4
_cell_length_a                   9.6344(4)
_cell_length_b                   11.1759(6)
_cell_length_c                   13.4619(8)
_cell_measurement_reflns_used    10673
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71
_cell_measurement_theta_min      3
_cell_volume                     1388.48(13)
_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 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and
<i>Qmol</i> (Gans & Shalloway, 2001)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber Eos Gemini'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18287
_diffrn_reflns_theta_full        71.60
_diffrn_reflns_theta_max         71.60
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0650P)^2^+0.5168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                4995
_reflns_number_total             5312
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2063.cif
_cod_data_source_block           I
_cod_database_code               2234764
_cod_database_fobs_code          2234764