<i>N</i>'-(3,5-Di-<i>tert</i>-butyl-4-hydroxybenzylidene)-2-hydroxybenzohydrazide methanol solvate
Yehye, Wagee A.; Ariffin, Azhar; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) o1452–; doi:10.1107/S1600536808020746

data_2219095
_publ_section_title
;<i>N</i>'-(3,5-Di-<i>tert</i>-butyl-4-hydroxybenzylidene)-2-hydroxybenzohydrazide
 methanol solvate
;
_journal_coeditor_code           LH2656
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1452
_journal_paper_doi               10.1107/S1600536808020746
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H28 N2 O3, C H4 O'
_chemical_formula_moiety         'C22 H28 N2 O3, C H4 O'
_chemical_formula_sum            'C23 H32 N2 O4'
_chemical_formula_weight         400.51
_chemical_name_systematic
;
N'-(3,5-Di-<i>tert</i>-butyl-4-hydroxybenzylidene)-2-hydroxybenzohydrazide
methanol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.389(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.184(4)
_cell_length_b                   11.198(2)
_cell_length_c                   33.112(5)
_cell_measurement_reflns_used    2005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      2.3
_cell_volume                     8911(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection
'APEX2 (Bruker, 2007) [or SMART software for SMART machine?]'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1197
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22590
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0743
_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^)+(0.1232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                4711
_reflns_number_total             7825
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2656.cif
_cod_data_source_block           I
_cod_original_cell_volume        8911(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219095
_cod_database_fobs_code          2219095