Crystal structures of the Schiff base derivatives (<i>E</i>)-<i>N</i>'-[(1<i>H</i>-indol-3-yl)methylidene]isonicotinohydrazide ethanol monosolvate and (<i>E</i>)-<i>N</i>-methyl-2-[1-(2-oxo-2<i>H</i>-chromen-3-yl)ethylidene]hydrazinecarbothioamide
Saranya, Sivaraj; Haribabu, Jebiti; Bhuvanesh, Nattamai S. P.; Karvembu, Ramasamy; Gayathri, Dasararaju; Acta Crystallographica Section E 73 (2017) 594–597; doi:10.1107/S205698901700411X

data_2242094
_publ_section_title
;
 Crystal structures of the Schiff base derivatives
 (<i>E</i>)-<i>N</i>'-[(1<i>H</i>-indol-3-yl)methylidene]isonicotinohydrazide
 ethanol monosolvate and
 (<i>E</i>)-<i>N</i>-methyl-2-[1-(2-oxo-2<i>H</i>-chromen-3-yl)ethylidene]hydrazinecarbothioamide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              594
_journal_page_last               597
_journal_paper_doi               10.1107/S205698901700411X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C13 H13 N3 O2 S'
_chemical_formula_moiety         'C13 H13 N3 O2 S'
_chemical_formula_sum            'C13 H13 N3 O2 S'
_chemical_formula_weight         275.32
_chemical_name_systematic
(<i>E</i>)-<i>N</i>'-Methyl-2-[1-(2-oxo-2<i>H</i>-chromen-3-yl)ethylidene]hydrazinecarbothioamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.825(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.289(4)
_cell_length_b                   9.616(4)
_cell_length_c                   14.474(6)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.299
_cell_measurement_theta_min      2.192
_cell_volume                     1292.7(9)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2015)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5480
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         2.193
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.462
_exptl_crystal_size_min          0.308
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0375P)^2^+0.7110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                2285
_reflns_number_total             2902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5471sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1292.8(9)
_cod_database_code               2242094
_cod_database_fobs_code          2242094
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              37884
_shelx_res_checksum              90664
_shelxl_version_number           .2013