2-Bromo-4-<i>tert</i>-butyl-6-[(pyridin-2-ylimino)methyl]phenol
Balasubramani, V.; Vinuchakkaravarthy, T.; Gopi, Sreeraj; Narasimhan, S.; Velmurugan, D.; Acta Crystallographica Section E 67 (2011) o3483–; doi:10.1107/S1600536811050148

data_2232793
_publ_section_title
;
 2-Bromo-4-<i>tert</i>-butyl-6-[(pyridin-2-ylimino)methyl]phenol
;
_journal_coeditor_code           IM2341
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3483
_journal_paper_doi               10.1107/S1600536811050148
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H17 Br N2 O'
_chemical_formula_moiety         'C16 H17 Br N2 O'
_chemical_formula_sum            'C16 H17 Br N2 O'
_chemical_formula_weight         333.23
_chemical_name_common            N-brmotertiarybutylsalicylidene-2-aminopyridine
_chemical_name_systematic
;
2-Bromo-4-<i>tert</i>-butyl-6-[(pyridin-2-ylimino)methyl]phenol
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 92.050(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0241(11)
_cell_length_b                   16.1355(16)
_cell_length_c                   9.4308(13)
_cell_measurement_reflns_used    3053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     1524.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6913
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.694
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.366
_refine_ls_abs_structure_details 'Flack (1983), <b>1147 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0327P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                2564
_reflns_number_total             3051
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2341.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2232793
_cod_database_fobs_code          2232793