2-(1,3-Dioxoisoindolin-2-yl)acetic acid–<i>N</i>'-[(<i>E</i>)-4-methoxybenzylidene]pyridine-4-carbohydrazide (2/1)
Novaković, Sladjana B.; Bogdanović, Goran A.; Mohamed, Shaaban K.; Albayati, Mustafa R.; Hameed, Ayad S.; Acta Crystallographica Section E 68 (2012) o2897–o2898; doi:10.1107/S1600536812038032

data_2236599
_publ_section_title
;
 2-(1,3-Dioxoisoindolin-2-yl)acetic
 acid--<i>N</i>'-[(<i>E</i>)-4-methoxybenzylidene]pyridine-4-carbohydrazide
 (2/1)
;
_journal_coeditor_code           RZ2799
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2897
_journal_page_last               o2898
_journal_paper_doi               10.1107/S1600536812038032
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C10 H7 N O4, C14 H13 N3 O2'
_chemical_formula_moiety         '2(C10 H7 N O4), C14 H13 N3 O2'
_chemical_formula_sum            'C34 H27 N5 O10'
_chemical_formula_weight         665.61
_chemical_name_systematic
;
2-(1,3-Dioxoisoindolin-2-yl)acetic acid--<i>N</i>'-[(<i>E</i>)-4-
methoxybenzylidene]pyridine-4-carbohydrazide (2/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.590(5)
_cell_angle_beta                 101.160(5)
_cell_angle_gamma                97.535(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1238(4)
_cell_length_b                   12.7963(7)
_cell_length_c                   15.9191(11)
_cell_measurement_reflns_used    3871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3062
_cell_measurement_theta_min      2.9660
_cell_volume                     1534.19(17)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999), PLATON (Spek, 2009) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Sapphire3, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10334
_diffrn_reflns_theta_full        72.46
_diffrn_reflns_theta_max         72.46
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.210
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.2720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                4836
_reflns_number_total             5912
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2799.cif
_cod_data_source_block           I
_cod_database_code               2236599
_cod_database_fobs_code          2236599