Crystal structure of <i>N</i>-(4-hydroxybenzyl)acetone thiosemicarbazone
Argibay-Otero, Saray; Vázquez-López, Ezequiel M.; Acta Crystallographica Section E 73 (2017) 1382–1384; doi:10.1107/S2056989017012129

data_2242295
_publ_section_title
;
 Crystal structure of <i>N</i>-(4-hydroxybenzyl)acetone thiosemicarbazone
;
_journal_coeditor_code           ZS2385
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1382
_journal_page_last               1384
_journal_paper_doi               10.1107/S2056989017012129
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C11 H15 N3 O S'
_chemical_formula_moiety         'C11 H15 N3 O S'
_chemical_formula_sum            'C11 H15 N3 O S'
_chemical_formula_weight         237.32
_chemical_melting_point          438
_chemical_name_common
;
<i>N</i>-(4-Hydroxybenzyl)acetone thiosemicarbazone
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                104.597(3)
_cell_angle_beta                 112.569(3)
_cell_angle_gamma                105.220(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2799(8)
_cell_length_b                   8.9169(9)
_cell_length_c                   9.7451(10)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.46
_cell_volume                     588.70(11)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Bruno <i>et al.</i>,  2002)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17083
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.465
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0325P)^2^+0.3538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2562
_reflns_number_total             2911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2385sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        588.70(10)
_cod_database_code               2242295
_cod_database_fobs_code          2242295
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              86974
_shelx_res_checksum              29384
_shelxl_version_number           .2013