(<i>E</i>)-4-Bromo-2-[(2,6-diisopropylphenyl)iminomethyl]phenol
Balamurugan, P.; Raja, K. Kanmani; Rani, S. Kutti; Chakkaravarthi, G.; Rajagopal, G.; Acta Crystallographica Section E 68 (2012) o1782–; doi:10.1107/S1600536812021605

data_2235108
_publ_section_title
;
 (<i>E</i>)-4-Bromo-2-[(2,6-diisopropylphenyl)iminomethyl]phenol
;
_journal_coeditor_code           IS5140
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1782
_journal_paper_doi               10.1107/S1600536812021605
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H22 Br N O'
_chemical_formula_moiety         'C19 H22 Br N O'
_chemical_formula_sum            'C19 H22 Br N O'
_chemical_formula_weight         360.29
_chemical_name_systematic
;
(<i>E</i>)-4-Bromo-2-[(2,6-diisopropylphenyl)iminomethyl]phenol
;
_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            4
_cell_length_a                   6.1851(12)
_cell_length_b                   12.759(3)
_cell_length_c                   22.698(5)
_cell_measurement_reflns_used    2359
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      1.79
_cell_volume                     1791.2(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23590
_diffrn_reflns_theta_full        29.78
_diffrn_reflns_theta_max         29.78
_diffrn_reflns_theta_min         1.79
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.6826
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.215
_refine_ls_abs_structure_details 'Flack (1983), 2179 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0449P)^2^+0.1641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                3242
_reflns_number_total             5107
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5140.cif
_cod_data_source_block           I
_cod_original_cell_volume        1791.3(6)
_cod_database_code               2235108
_cod_database_fobs_code          2235108