Crystal structure of (<i>E</i>)<i>-N</i>'-[1-(4-aminophenyl)ethylidene]-2-hydroxy-5-iodobenzohydrazide methanol monosolvate
Nguyen Tien, Cong; Le Thi Thu, Huong; Nguyen Van, Thin; Vu Quoc, Trung; Vu Quoc, Manh; Pham Chien, Thang; Van Meervelt, Luc; Acta Crystallographica Section E 74 (2018) 910–914; doi:10.1107/S2056989018008204

data_2242529
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)<i>-N</i>'-[1-(4-aminophenyl)ethylidene]-2-hydroxy-5-iodobenzohydrazide
 methanol monosolvate
;
_journal_coeditor_code           SJ5557
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              910
_journal_page_last               914
_journal_paper_doi               10.1107/S2056989018008204
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C15 H14 I N3 O2, C H4 O'
_chemical_formula_moiety         'C15 H14 I N3 O2, C H4 O'
_chemical_formula_sum            'C16 H18 I N3 O3'
_chemical_formula_weight         427.23
_chemical_name_systematic
'(<i>E</i>)<i>-N</i>'-[1-(4-Aminophenyl)ethylidene]-2-hydroxy-5-iodobenzohydrazide methanol monosolvate'
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.806(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9877(10)
_cell_length_b                   14.8982(10)
_cell_length_c                   8.5593(6)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      3.14
_cell_volume                     1655.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            45415
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.125
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0169
_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^)+(0.0145P)^2^+1.4435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                3086
_reflns_number_total             3394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5557sup1.cif
_cod_data_source_block           I
_cod_database_code               2242529
_cod_database_fobs_code          2242529
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.669