Crystal structure of 2-benzoylamino-<i>N</i>'-(4-hydroxybenzylidene)-3-(thiophen-2-yl)prop-2-enohydrazide
Subbulakshmi, Karanth N.; Narayana, Badiadka; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Rathore, Ravindranath S.; Glidewell, Christopher; Acta Crystallographica Section E 72 (2016) 1099–1102; doi:10.1107/S2056989016010975

data_2241767
_publ_section_title
;
 Crystal structure of
 2-benzoylamino-<i>N</i>'-(4-hydroxybenzylidene)-3-(thiophen-2-yl)prop-2-enohydrazide
;
_journal_coeditor_code           HB7597
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1099
_journal_page_last               1102
_journal_paper_doi               10.1107/S2056989016010975
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C21 H17 N3 O3 S'
_chemical_formula_moiety         'C21 H17 N3 O3 S'
_chemical_formula_sum            'C21 H17 N3 O3 S'
_chemical_formula_weight         391.43
_chemical_name_systematic
2-Benzoylamino-<i>N</i>'-(4-hydroxybenzylidene)-3-(thiophen-2-yl)prop-2-enohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 105.801(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.5212(7)
_cell_length_b                   10.1879(4)
_cell_length_c                   17.3592(5)
_cell_measurement_reflns_used    6327
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.012
_cell_measurement_theta_min      3.401
_cell_volume                     3832.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         3.401
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0475P)^2^+2.5641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                3426
_reflns_number_total             4419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7597sup1.cif
_cod_data_source_block           I
_cod_database_code               2241767
_cod_database_fobs_code          2241767
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              37012
_shelx_res_checksum              79064
_shelxl_version_number           2.014