<i>N</i>'-[(<i>E</i>)-2-Hydroxybenzylidene]-2-(6-methoxynaphthalen-2-yl)propanohydrazide: a redetermination
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Mohamed, Alaa F.; Albayati, Mustafa R.; IUCrData 1 (2016) x160662–; doi:10.1107/S2414314616006623

data_1543167
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-2-Hydroxybenzylidene]-2-(6-methoxynaphthalen-2-yl)propanohydrazide:
 a redetermination
;
_journal_coeditor_code           SJ4025
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160662
_journal_paper_doi               10.1107/S2414314616006623
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C21 H20 N2 O3'
_chemical_formula_moiety         'C21 H20 N2 O3'
_chemical_formula_sum            'C21 H20 N2 O3'
_chemical_formula_weight         348.39
_chemical_name_systematic
<i>N</i>'-[(<i>E</i>)-2-Hydroxybenzylidene]-2-(6-methoxynaphthalen-2-yl)propanohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.104(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5461(5)
_cell_length_b                   11.8724(6)
_cell_length_c                   15.9962(8)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4350
_cell_measurement_theta_min      4.6352
_cell_volume                     1812.93(16)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012) and <i>Mercury</i> (Macrae
<i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14005
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.512
_diffrn_reflns_theta_min         4.638
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.217
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2150 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.21(19)
_refine_ls_extinction_coef       0.0036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL 2014/7</i> (Sheldrick, 2015a)
;
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0576P)^2^+0.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                5685
_reflns_number_total             6487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4025sup1.cif
_cod_data_source_block           I
_cod_database_code               1543167
_cod_database_fobs_code          1543167
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              51076
_shelx_res_checksum              86733