The crystal structure of 1-(2-hydroxy-5-methoxyphenyl)ethanone 4,4-dimethylthiosemicarbazone
Anderson, Brian J.; Freedman, Michael B.; Smolenski, Victoria A.; Jasinski, Jerry P.; Acta Crystallographica Section E 71 (2015) o811–o812; doi:10.1107/S2056989015018228

data_2241175
_publ_section_title
;
 The crystal structure of 1-(2-hydroxy-5-methoxyphenyl)ethanone
 4,4-dimethylthiosemicarbazone
;
_journal_coeditor_code           CV5496
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o811
_journal_page_last               o812
_journal_paper_doi               10.1107/S2056989015018228
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H17 N3 O2 S'
_chemical_formula_moiety         'C12 H17 N3 O2 S'
_chemical_formula_sum            'C12 H17 N3 O2 S'
_chemical_formula_weight         267.34
_chemical_name_systematic
;
1-(2-Hydroxy-5-methoxyphenyl)ethanone 4,4-dimethylthiosemicarbazone
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_cell_formula_units_Z            8
_cell_length_a                   15.7097(12)
_cell_length_b                   7.8300(5)
_cell_length_c                   21.2351(19)
_cell_measurement_reflns_used    7195
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.7907
_cell_measurement_theta_min      3.0370
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_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
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CrysAlis PRO (Agilent, 2014)
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CrysAlis PRO (Agilent, 2014)
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_computing_molecular_graphics
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OLEX2 (Dolomanov et al., 2009)
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OLEX2 (Dolomanov et al., 2009)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.865
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0782
_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^)+(0.1106P)^2^+0.7177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2237
_reflns_number_gt                6065
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_reflns_threshold_expression     'I > 2\s(I)'
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