7-Chloro-4-[(<i>E</i>)-2-(3,4,5-trimethoxybenzylidene)hydrazin-1-yl]quinoline
de Ferreira, Marcelle; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.; Wardell, James L.; Acta Crystallographica Section E 68 (2012) o1214–o1215; doi:10.1107/S1600536812012755

data_2234132
_publ_section_title
;
 7-Chloro-4-[(<i>E</i>)-2-(3,4,5-trimethoxybenzylidene)hydrazin-1-yl]quinoline
;
_journal_coeditor_code           BT5858
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1214
_journal_page_last               o1215
_journal_paper_doi               10.1107/S1600536812012755
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H18 Cl N3 O3'
_chemical_formula_moiety         'C19 H18 Cl N3 O3'
_chemical_formula_sum            'C19 H18 Cl N3 O3'
_chemical_formula_weight         371.81
_chemical_name_systematic
;
7-Chloro-4-[(<i>E</i>)-2-(3,4,5-trimethoxybenzylidene)hydrazin-1-yl]quinoline
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   7.6338(2)
_cell_length_b                   15.5335(4)
_cell_length_c                   28.7960(7)
_cell_measurement_reflns_used    24183
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3414.62(15)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker--Nonius Roper CCD camera on a \k-goniostat
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22673
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0576P)^2^+1.3595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                3353
_reflns_number_total             3899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5858.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P b c a'
_cod_database_code               2234132
_cod_database_fobs_code          2234132