(<i>E</i>)-2-(3-Cinnamoylthioureido)acetic acid dimethyl sulfoxide disolvate
Hassan, Ibrahim N.; Wan Daud, Wan Ramli; Yamin, Bohari M.; Kassim, Mohammad B.; Acta Crystallographica Section E 67 (2011) o2686–; doi:10.1107/S1600536811036750

data_2231978
_publ_section_title
;
 (<i>E</i>)-2-(3-Cinnamoylthioureido)acetic acid dimethyl sulfoxide
 disolvate
;
_journal_coeditor_code           LH5324
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2686
_journal_paper_doi               10.1107/S1600536811036750
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H12 N2 O3 S, 2C2 H6 O S'
_chemical_formula_moiety         'C12 H12 N2 O3 S, 2(C2 H6 O S)'
_chemical_formula_sum            'C16 H24 N2 O5 S3'
_chemical_formula_weight         420.55
_chemical_melting_point          407
_chemical_name_systematic
;
(<i>E</i>)-2-(3-Cinnamoylthioureido)acetic acid dimethyl sulfoxide disolvate
;
_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                65.794(8)
_cell_angle_beta                 75.603(9)
_cell_angle_gamma                85.484(9)
_cell_formula_units_Z            2
_cell_length_a                   7.327(3)
_cell_length_b                   12.064(5)
_cell_length_c                   13.691(6)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.68
_cell_volume                     1068.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD
;
_diffrn_measurement_method       \w
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_correction_T_min  0.8588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1544P)^2^+0.4047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2505
_reflns_number_gt                2650
_reflns_number_total             3774
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5324.cif
_cod_data_source_block           I
_cod_original_cell_volume        1068.6(8)
_cod_database_code               2231978
_cod_database_fobs_code          2231978