Crystal structure of (<i>Z</i>)-2-hydroxy-4-methyl-<i>N</i>'-(4-oxo-1,3-thiazolidin-2-ylidene)benzohydrazide trihydrate
Li, Peijuan; Kang, Zizhen; Fan, Xin; Jin, Longfei; Acta Crystallographica Section E 70 (2014) o1199–; doi:10.1107/S1600536814023356

data_2240135
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-2-hydroxy-4-methyl-<i>N</i>'-(4-oxo-1,3-thiazolidin-2-ylidene)benzohydrazide
 trihydrate
;
_journal_coeditor_code           LH5733
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1199
_journal_paper_doi               10.1107/S1600536814023356
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H11 N3 O3 S, 3H2 O'
_chemical_formula_moiety         'C11 H11 N3 O3 S, 3(H2 O)'
_chemical_formula_sum            'C11 H17 N3 O6 S'
_chemical_formula_weight         319.33
_chemical_name_systematic
'(<i>Z</i>)-2-Hydroxy-4-methyl-<i>N</i>'-(4-oxo-1,3-thiazolidin-2-ylidene)benzohydrazide trihydrate'
_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
_cell_angle_alpha                103.047(2)
_cell_angle_beta                 101.385(2)
_cell_angle_gamma                92.532(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3739(12)
_cell_length_b                   8.5110(13)
_cell_length_c                   12.493(2)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.14
_cell_measurement_theta_min      2.47
_cell_volume                     745.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5460
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.713
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.9498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.5146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                2266
_reflns_number_total             2731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5733sup1.cif
_cod_data_source_block           I
_cod_database_code               2240135
_cod_database_fobs_code          2240135
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              19166
_shelx_res_checksum              31105
_shelxl_version_number           2014/6