(<i>E</i>)-2-(2,3-Dimethylanilino)-<i>N</i>'-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enylidene]benzohydrazide
Bhat, Mashooq A.; Abdel-Aziz, Hatem A.; Ghabbour, Hazem A.; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o1135–; doi:10.1107/S1600536812009087

data_2234318
_publ_section_title
;
 (<i>E</i>)-2-(2,3-Dimethylanilino)-<i>N</i>'-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enylidene]benzohydrazide
;
_journal_coeditor_code           LH5424
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1135
_journal_paper_doi               10.1107/S1600536812009087
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H29 N3 O'
_chemical_formula_moiety         'C25 H29 N3 O'
_chemical_formula_sum            'C25 H29 N3 O'
_chemical_formula_weight         387.51
_chemical_name_systematic
;
(<i>E</i>)-2-(2,3-Dimethylanilino)-<i>N</i>'-[2-methyl-5-(prop-1-en-
2-yl)cyclohex-2-enylidene]benzohydrazide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.0296(4)
_cell_length_b                   18.0457(7)
_cell_length_c                   27.4755(10)
_cell_measurement_reflns_used    6172
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.27
_cell_measurement_theta_min      2.45
_cell_volume                     4477.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17464
_diffrn_reflns_theta_full        69.73
_diffrn_reflns_theta_max         69.73
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.0701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          10.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.110
_refine_ls_abs_structure_details
'Flack, H. D. (1983). <i>Acta Cryst.</i> A<b>39</b>, 876--881.'
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max_lt       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^)+(0.0785P)^2^+0.1830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                5248
_reflns_number_total             7599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5424.cif
_cod_data_source_block           I
_cod_database_code               2234318
_cod_database_fobs_code          2234318