2-(1,3-Dioxoisoindolin-2-yl)acetic acid–<i>N</i>'-[(<i>E</i>)-2-methoxybenzylidene]pyridine-4-carbohydrazide (1/1)
Mohamed, Shaaban K.; Farrukh, Muhammad Akhyar; Akkurt, Mehmet; Albayati, Mustafa R.; Abdelhamid, Antar A.; Acta Crystallographica Section E 68 (2012) o2442–; doi:10.1107/S1600536812031388

data_2235953
_publ_section_title
;
 2-(1,3-Dioxoisoindolin-2-yl)acetic
 acid--<i>N</i>'-[(<i>E</i>)-2-methoxybenzylidene]pyridine-4-carbohydrazide
 (1/1)
;
_journal_coeditor_code           QM2075
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2442
_journal_paper_doi               10.1107/S1600536812031388
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H7 N O4, C14 H13 N3 O2'
_chemical_formula_moiety         'C10 H7 N O4, C14 H13 N3 O2'
_chemical_formula_sum            'C24 H20 N4 O6'
_chemical_formula_weight         460.44
_chemical_name_systematic
;
2-(1,3-Dioxoisoindolin-2-yl)acetic
acid--<i>N</i>'-[(<i>E</i>)-2-methoxybenzylidene]pyridine-4-carbohydrazide
(1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 110.015(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0747(10)
_cell_length_b                   43.511(6)
_cell_length_c                   7.5477(9)
_cell_measurement_reflns_used    410
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      2.8
_cell_volume                     2183.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19892
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.2903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                2345
_reflns_number_total             4304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235953
_cod_database_fobs_code          2235953