Crystal structure of 2'-hydroxyacetophenone 4-methylthiosemicarbazide
Jamsari, Junita; Abas, Nur Fatihah; Ravoof, Thahira Begum S. A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) o244–o245; doi:10.1107/S2056989015004958

data_2240500
_publ_section_title
;
 Crystal structure of 2'-hydroxyacetophenone 4-methylthiosemicarbazide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o244
_journal_page_last               o245
_journal_paper_doi               10.1107/S2056989015004958
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H15 N3 O S, H2 O'
_chemical_formula_moiety         'C11 H15 N3 O S, H2 O'
_chemical_formula_sum            'C11 H17 N3 O2 S'
_chemical_formula_weight         255.33
_chemical_name_systematic
;
3-Ethyl-1-[(<i>E</i>)-[1-(2-hydroxyphenyl)ethylidene]amino]thiourea monohydrate
;
_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-2014/7
_cell_angle_alpha                84.948(7)
_cell_angle_beta                 81.825(6)
_cell_angle_gamma                84.084(7)
_cell_formula_units_Z            2
_cell_length_a                   6.7947(5)
_cell_length_b                   8.5169(8)
_cell_length_c                   11.1199(9)
_cell_measurement_reflns_used    4230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.40
_cell_measurement_theta_min      4.02
_cell_volume                     631.81(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Xcaliber Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8119
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         71.534
_diffrn_reflns_theta_min         4.027
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2408
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0593P)^2^+0.1686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                2187
_reflns_number_total             2408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7380sup1.cif
_cod_data_source_block           I
_cod_database_code               2240500
_cod_database_fobs_code          2240500
_shelx_estimated_absorpt_t_min   0.552
_shelx_estimated_absorpt_t_max   0.807
_shelx_hkl_checksum              43289
_shelx_res_checksum              31869