<i>N</i>'-[(1<i>E</i>)-3-Bromo-5-chloro-2-hydroxybenzylidene]-4-<i>tert</i>-butylbenzohydrazide ethanol monosolvate
Thirugnanasundar, A.; Parthipan, K.; Anthonisamy, V. S. Xavier; Chakkaravarthi, G.; Rajagopal, G.; Acta Crystallographica Section E 67 (2011) o2857–; doi:10.1107/S160053681104027X

data_2232200
_publ_section_title
;
 <i>N</i>'-[(1<i>E</i>)-3-Bromo-5-chloro-2-hydroxybenzylidene]-4-<i>tert</i>-butylbenzohydrazide
 ethanol monosolvate
;
_journal_coeditor_code           CV5157
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2857
_journal_paper_doi               10.1107/S160053681104027X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H18 Br Cl N2 O2, C2 H6 O'
_chemical_formula_moiety         'C18 H18 Br Cl N2 O2, C2 H6 O'
_chemical_formula_sum            'C20 H24 Br Cl N2 O3'
_chemical_formula_weight         455.77
_chemical_name_systematic
;
<i>N</i>'-[(1<i>E</i>)-3-Bromo-5-chloro-2-hydroxybenzylidene]-4-
<i>tert</i>-butylbenzohydrazide ethanol monosolvate
;
_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                78.811(2)
_cell_angle_beta                 79.2350(10)
_cell_angle_gamma                79.469(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2478(4)
_cell_length_b                   9.4057(4)
_cell_length_c                   12.7838(5)
_cell_measurement_reflns_used    5983
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.2
_cell_volume                     1059.17(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27712
_diffrn_reflns_theta_full        31.06
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_min         2.27
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.088
_exptl_absorpt_correction_T_max  0.6801
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.631
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0879P)^2^+0.2447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                3460
_reflns_number_total             6728
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5157.cif
_cod_data_source_block           I
_cod_database_code               2232200
_cod_database_fobs_code          2232200