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_2242095
_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          'C15 H12 N4 O, C2 H6 O'
_chemical_formula_moiety         'C15 H12 N4 O, C2 H6 O'
_chemical_formula_sum            'C17 H18 N4 O2'
_chemical_formula_weight         310.35
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-[(1<i>H</i>-Indol-3-yl)methylidene]isonicotinohydrazide
ethanol monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4692(18)
_cell_length_b                   9.9821(19)
_cell_length_c                   16.682(3)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.532
_cell_measurement_theta_min      2.377
_cell_volume                     1576.8(5)
_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
;
<i>SHELXL2016</i> (Sheldrick, 2015) and PLATON (Spek, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2016</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0537
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.378
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.6805
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.357
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1491 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.9574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                3527
_reflns_number_total             3616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5471sup1.cif
_cod_data_source_block           1.EtOH
_cod_original_cell_volume        1576.9(5)
_cod_database_code               2242095
_cod_database_fobs_code          2242095
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              8455
_shelx_res_checksum              12466