(4E)-4-[(2-Hy-droxy-anilino)methyl-idene]-1-phenyl-pyrazolidine-3,5-dione dimethyl sulfoxide hemisolvate.
Akkurt, Mehmet; Mohamed, Shaaban K.; Elremaily, Mahmoud A. A.; Ahmed, Eman A.; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 69 (2013) o1408–9; doi:10.1107/S1600536813022034

data_2311183
_publ_section_title
;
 (4E)-4-[(2-Hy-droxy-anilino)methyl-idene]-1-phenyl-pyrazolidine-3,5-dione
 dimethyl sulfoxide hemisolvate.
;
_journal_coeditor_code           HG5338
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1408
_journal_page_last               9
_journal_paper_doi               10.1107/S1600536813022034
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H13 N3 O3, 0.5C2 H6 O S'
_chemical_formula_moiety         'C16 H13 N3 O3, 0.5(C2 H6 O S)'
_chemical_formula_sum            'C17 H16 N3 O3.5 S0.5'
_chemical_formula_weight         334.37
_chemical_name_systematic
'(4<i>E</i>)-4-[(2-Hydroxyanilino)methylidene]-1-phenylpyrazolidine-3,5-dione dimethyl sulfoxide hemisolvate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.0600(10)
_cell_angle_beta                 93.4590(10)
_cell_angle_gamma                92.6530(10)
_cell_formula_units_Z            4
_cell_length_a                   5.7740(2)
_cell_length_b                   14.9402(6)
_cell_length_c                   19.2441(7)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.75
_cell_volume                     1588.96(10)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25749
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0457P)^2^+1.0131P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                5874
_reflns_number_total             7370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5338sup1.cif
_cod_data_source_block           I
_cod_database_code               2311183