Crystal structure of 2-[(2-(hydroxyimino)-1-phenylpropylidene]-<i>N</i>-phenyl]hydrazinecarbothioamide
Anderson, Brian J.; Freedman, Michael B.; Millikan, Sean P.; Smolenski, Victoria A.; Jasinski, Jerry P.; Acta Crystallographica Section E 71 (2015) o796–o797; doi:10.1107/S2056989015017739

data_2241162
_publ_section_title
;
 Crystal structure of
 2-[(2-(hydroxyimino)-1-phenylpropylidene]-<i>N</i>-phenyl]hydrazinecarbothioamide
;
_journal_coeditor_code           SJ5476
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o796
_journal_page_last               o797
_journal_paper_doi               10.1107/S2056989015017739
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H16 N4 O S'
_chemical_formula_moiety         'C16 H16 N4 O S'
_chemical_formula_sum            'C16 H16 N4 O S'
_chemical_formula_weight         312.39
_chemical_name_systematic
2-[(2-(Hydroxyimino)-1-phenylpropylidene]-<i>N</i>-phenyl]hydrazinecarbothioamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.444(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4955(6)
_cell_length_b                   27.973(2)
_cell_length_c                   10.4175(9)
_cell_measurement_reflns_used    4571
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8842
_cell_measurement_theta_min      3.5028
_cell_volume                     1600.0(3)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisRed (Agilent, 2014)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.896
_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  0.0440
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17587
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.959
_diffrn_reflns_theta_min         3.510
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0835P)^2^+0.6623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                4006
_reflns_number_total             5402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5476sup1.cif
_cod_data_source_block           I
_cod_database_code               2241162
_cod_database_fobs_code          2241162
_shelx_hkl_checksum              14089
_shelx_res_checksum              42426
_shelxl_version_number           2.014